#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/79/2207903.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2207903
loop_
_publ_author_name
'Huan-Yu Liu'
'Fen-Ying Wang'
'Guo-Yong Wang'
'Chang-Gan Huang'
'Da-Yong Peng'
_publ_section_title
;Bis[μ-bis(diphenylphosphino)methane-κ²P:P']bis[(1,10-phenanthroline-κ²N,N')copper(I)]
 bis(tetrafluoroborate) dichloromethane disolvate
;
_journal_coeditor_code           SU6247
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m111
_journal_page_last               m112
_journal_paper_doi               10.1107/S1600536805038778
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Cu2 (C25 H22 P2)2 (C12 H8 N2)2] (B F4)2 , 2C H2 Cl2'
_chemical_formula_moiety         'C74 H60 Cu2 N4 P4 2+ , 2B F4 - , 2C H2 Cl2'
_chemical_formula_sum            'C76 H64 B2 Cl4 Cu2 F8 N4 P4'
_chemical_formula_weight         1599.69
_chemical_name_systematic
;
Bis[μ-bis(diphenylphosphino)methane-κ²P:P']bis[(1,10-phenanthroline-
κ²N,N')copper(I)] bis(tetrafluoroborate) dichloromethane disolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                104.177(7)
_cell_angle_beta                 103.851(7)
_cell_angle_gamma                105.822(7)
_cell_formula_units_Z            1
_cell_length_a                   11.318(5)
_cell_length_b                   12.461(5)
_cell_length_c                   14.710(6)
_cell_measurement_reflns_used    703
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.18
_cell_measurement_theta_min      2.66
_cell_volume                     1828.0(13)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_sigmaI/netI    0.1225
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9428
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.882
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_correction_T_min  0.738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.520
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         6403
_refine_ls_number_restraints     92
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.1459
_refine_ls_R_factor_gt           0.0770
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0856P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1627
_refine_ls_wR_factor_ref         0.1965
_reflns_number_gt                3689
_reflns_number_total             6403
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            su6247.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        1827.8(13)
_cod_database_code               2207903
_cod_database_fobs_code          2207903
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Cu1 0.99584(8) -0.02796(7) 0.15235(6) 0.0364(3) Uani d . 1 . . Cu
P1 0.80859(16) -0.00694(15) 0.08425(13) 0.0332(4) Uani d . 1 . . P
P2 0.86027(16) 0.08853(15) -0.08881(13) 0.0338(4) Uani d . 1 . . P
N1 1.1252(5) 0.0867(5) 0.2937(4) 0.0389(14) Uani d . 1 . . N
N2 0.9575(5) -0.1363(5) 0.2407(4) 0.0410(14) Uani d . 1 . . N
C1 0.6776(6) -0.1349(6) 0.0806(5) 0.0367(16) Uani d . 1 . . C
C2 0.6313(7) -0.2418(6) 0.0052(5) 0.0436(17) Uani d . 1 . . C
H2 0.6621 -0.2483 -0.0484 0.052 Uiso calc R 1 . . H
C3 0.5402(8) -0.3392(6) 0.0077(6) 0.057(2) Uani d . 1 . . C
H3 0.5093 -0.4101 -0.0446 0.068 Uiso calc R 1 . . H
C4 0.4949(8) -0.3328(7) 0.0862(7) 0.060(2) Uani d . 1 . . C
H4 0.4336 -0.3988 0.0880 0.072 Uiso calc R 1 . . H
C5 0.5410(8) -0.2279(8) 0.1620(7) 0.065(2) Uani d . 1 . . C
H5 0.5108 -0.2230 0.2159 0.079 Uiso calc R 1 . . H
C6 0.6307(7) -0.1296(6) 0.1607(5) 0.050(2) Uani d . 1 . . C
H6 0.6605 -0.0590 0.2132 0.060 Uiso calc R 1 . . H
C7 0.7751(7) 0.1179(6) 0.1527(5) 0.0386(16) Uani d . 1 . . C
C8 0.6541(7) 0.1301(7) 0.1265(6) 0.0512(19) Uani d . 1 . . C
H8 0.5868 0.0719 0.0725 0.061 Uiso calc R 1 . . H
C9 0.6315(8) 0.2265(7) 0.1790(6) 0.058(2) Uani d . 1 . . C
H9 0.5501 0.2334 0.1599 0.070 Uiso calc R 1 . . H
C10 0.7282(10) 0.3102(8) 0.2578(7) 0.075(3) Uani d . 1 . . C
H10 0.7135 0.3754 0.2930 0.090 Uiso calc R 1 . . H
C11 0.8468(11) 0.3008(9) 0.2864(8) 0.099(4) Uani d . 1 . . C
H11 0.9128 0.3594 0.3411 0.119 Uiso calc R 1 . . H
C12 0.8707(8) 0.2035(7) 0.2344(6) 0.062(2) Uani d . 1 . . C
H12 0.9520 0.1969 0.2553 0.075 Uiso calc R 1 . . H
C13 0.7511(6) -0.0096(5) -0.0443(4) 0.0350(16) Uani d . 1 . . C
H13A 0.6721 0.0090 -0.0533 0.042 Uiso calc R 1 . . H
H13B 0.7273 -0.0901 -0.0875 0.042 Uiso calc R 1 . . H
C14 0.9151(7) 0.2360(6) 0.0013(5) 0.0435(18) Uani d . 1 . . C
C15 0.8307(8) 0.2965(6) 0.0163(6) 0.053(2) Uani d . 1 . . C
H15 0.7427 0.2611 -0.0204 0.064 Uiso calc R 1 . . H
C16 0.8761(11) 0.4065(8) 0.0839(7) 0.077(3) Uani d . 1 . . C
H16 0.8185 0.4458 0.0930 0.092 Uiso calc R 1 . . H
C17 1.0016(14) 0.4594(9) 0.1376(9) 0.103(4) Uani d . 1 . . C
H17 1.0296 0.5347 0.1838 0.123 Uiso calc R 1 . . H
C18 1.0910(11) 0.4060(10) 0.1269(8) 0.101(4) Uani d . 1 . . C
H18 1.1785 0.4447 0.1641 0.121 Uiso calc R 1 . . H
C19 1.0467(8) 0.2909(8) 0.0579(7) 0.067(2) Uani d . 1 . . C
H19 1.1048 0.2518 0.0501 0.080 Uiso calc R 1 . . H
C20 0.7426(7) 0.0968(6) -0.1942(5) 0.0388(17) Uani d . 1 . . C
C21 0.6306(7) 0.0044(7) -0.2531(5) 0.0483(19) Uani d . 1 . . C
H21 0.6067 -0.0638 -0.2364 0.058 Uiso calc R 1 . . H
C22 0.5514(9) 0.0128(9) -0.3391(6) 0.069(3) Uani d . 1 . . C
H22 0.4749 -0.0496 -0.3790 0.083 Uiso calc R 1 . . H
C23 0.5875(11) 0.1129(10) -0.3634(7) 0.076(3) Uani d . 1 . . C
H23 0.5359 0.1182 -0.4205 0.091 Uiso calc R 1 . . H
C24 0.6979(10) 0.2043(9) -0.3050(7) 0.072(3) Uani d . 1 . . C
H24 0.7208 0.2723 -0.3222 0.086 Uiso calc R 1 . . H
C25 0.7761(8) 0.1986(7) -0.2213(6) 0.057(2) Uani d . 1 . . C
H25 0.8518 0.2623 -0.1820 0.068 Uiso calc R 1 . . H
C26 1.2106(7) 0.1941(7) 0.3188(6) 0.053(2) Uani d . 1 . . C
H26 1.2117 0.2302 0.2705 0.063 Uiso calc R 1 . . H
C27 1.2995(8) 0.2560(8) 0.4146(7) 0.072(3) Uani d . 1 . . C
H27 1.3579 0.3317 0.4292 0.086 Uiso calc R 1 . . H
C28 1.2995(9) 0.2054(9) 0.4846(7) 0.074(3) Uani d . 1 . . C
H28 1.3582 0.2461 0.5485 0.089 Uiso calc R 1 . . H
C29 1.2123(8) 0.0919(8) 0.4628(6) 0.056(2) Uani d . 1 . . C
C30 1.2057(11) 0.0318(11) 0.5331(7) 0.082(3) Uani d . 1 . . C
H30 1.2618 0.0691 0.5981 0.098 Uiso calc R 1 . . H
C31 1.1208(11) -0.0770(11) 0.5073(7) 0.080(3) Uani d . 1 . . C
H31 1.1186 -0.1133 0.5554 0.096 Uiso calc R 1 . . H
C32 1.0322(9) -0.1407(8) 0.4078(7) 0.061(2) Uani d . 1 . . C
C33 0.9421(11) -0.2540(9) 0.3768(8) 0.078(3) Uani d . 1 . . C
H33 0.9364 -0.2942 0.4221 0.093 Uiso calc R 1 . . H
C34 0.8626(9) -0.3067(8) 0.2820(8) 0.073(3) Uani d . 1 . . C
H34 0.8014 -0.3824 0.2615 0.088 Uiso calc R 1 . . H
C35 0.8740(8) -0.2451(6) 0.2152(6) 0.055(2) Uani d . 1 . . C
H35 0.8202 -0.2824 0.1495 0.066 Uiso calc R 1 . . H
C36 1.0356(7) -0.0833(7) 0.3367(5) 0.0425(18) Uani d . 1 . . C
C37 1.1269(7) 0.0345(6) 0.3649(5) 0.0401(17) Uani d . 1 . . C
B1 0.4744(8) 0.4840(7) 0.2831(6) 0.074(3) Uani d D 1 . . B
F1 0.4161(9) 0.5642(8) 0.2711(9) 0.140(5) Uani d PD 0.768(13) A 1 F
F2 0.5084(12) 0.4955(9) 0.3801(5) 0.147(5) Uani d PD 0.768(13) A 1 F
F3 0.5775(9) 0.5057(10) 0.2501(10) 0.135(5) Uani d PD 0.768(13) A 1 F
F4 0.3952(10) 0.3723(7) 0.2289(7) 0.123(5) Uani d PD 0.768(13) A 1 F
C38 0.6879(18) 0.4342(11) 0.509(4) 0.18(2) Uani d PDU 0.50 B 1 C
H38A 0.6672 0.4622 0.4533 0.221 Uiso calc PR 0.50 B 1 H
H38B 0.6409 0.4572 0.5530 0.221 Uiso calc PR 0.50 B 1 H
Cl1 0.6469(9) 0.2806(7) 0.4677(6) 0.128(3) Uani d PDU 0.50 B 1 Cl
Cl2 0.8548(12) 0.4923(10) 0.5721(10) 0.238(6) Uani d PDU 0.50 B 1 Cl
F1' 0.417(3) 0.542(3) 0.339(2) 0.159(15) Uani d PDU 0.232(13) A 2 F
F2' 0.6048(12) 0.540(2) 0.319(2) 0.14(2) Uani d PD 0.232(13) A 2 F
F3' 0.425(3) 0.476(3) 0.1870(13) 0.172(16) Uani d PDU 0.232(13) A 2 F
F4' 0.446(3) 0.3717(18) 0.288(3) 0.26(4) Uani d PD 0.232(13) A 2 F
C38' 0.7130(16) 0.4286(11) 0.518(2) 0.081(8) Uani d PDU 0.50 C 2 C
H38C 0.7026 0.4546 0.5827 0.097 Uiso calc PR 0.50 C 2 H
H38D 0.6340 0.4174 0.4674 0.097 Uiso calc PR 0.50 C 2 H
Cl1' 0.7454(11) 0.2970(8) 0.5010(8) 0.161(4) Uani d PDU 0.50 C 2 Cl
Cl2' 0.8466(7) 0.5331(5) 0.5107(5) 0.113(2) Uani d PDU 0.50 C 2 Cl
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Cu1 N2 . 79.2(2) yes
N1 Cu1 P1 . 121.60(15) yes
N2 Cu1 P1 . 106.47(16) yes
N1 Cu1 P2 2_755 98.91(15) yes
N2 Cu1 P2 2_755 102.78(15) yes
P1 Cu1 P2 2_755 133.33(8) yes
C7 P1 C13 . 102.5(3) ?
C7 P1 C1 . 102.8(3) ?
C13 P1 C1 . 100.2(3) ?
C7 P1 Cu1 . 117.3(2) ?
C13 P1 Cu1 . 124.0(2) ?
C1 P1 Cu1 . 106.9(2) ?
C14 P2 C20 . 102.6(3) ?
C14 P2 C13 . 106.0(3) ?
C20 P2 C13 . 100.8(3) ?
C14 P2 Cu1 2_755 119.2(2) ?
C20 P2 Cu1 2_755 105.0(2) ?
C13 P2 Cu1 2_755 120.2(2) ?
C26 N1 C37 . 117.5(6) ?
C26 N1 Cu1 . 129.3(5) ?
C37 N1 Cu1 . 112.9(4) ?
C35 N2 C36 . 117.7(6) ?
C35 N2 Cu1 . 130.0(5) ?
C36 N2 Cu1 . 112.3(4) ?
C2 C1 C6 . 117.6(6) ?
C2 C1 P1 . 122.0(5) ?
C6 C1 P1 . 120.1(5) ?
C3 C2 C1 . 121.1(7) ?
C3 C2 H2 . 119.4 ?
C1 C2 H2 . 119.4 ?
C4 C3 C2 . 120.7(7) ?
C4 C3 H3 . 119.6 ?
C2 C3 H3 . 119.6 ?
C5 C4 C3 . 118.8(7) ?
C5 C4 H4 . 120.6 ?
C3 C4 H4 . 120.6 ?
C4 C5 C6 . 121.5(7) ?
C4 C5 H5 . 119.3 ?
C6 C5 H5 . 119.3 ?
C5 C6 C1 . 120.3(7) ?
C5 C6 H6 . 119.9 ?
C1 C6 H6 . 119.9 ?
C12 C7 C8 . 117.6(6) ?
C12 C7 P1 . 119.7(6) ?
C8 C7 P1 . 122.7(5) ?
C9 C8 C7 . 121.6(7) ?
C9 C8 H8 . 119.2 ?
C7 C8 H8 . 119.2 ?
C10 C9 C8 . 119.4(8) ?
C10 C9 H9 . 120.3 ?
C8 C9 H9 . 120.3 ?
C9 C10 C11 . 120.8(8) ?
C9 C10 H10 . 119.6 ?
C11 C10 H10 . 119.6 ?
C10 C11 C12 . 120.4(9) ?
C10 C11 H11 . 119.8 ?
C12 C11 H11 . 119.8 ?
C7 C12 C11 . 120.2(8) ?
C7 C12 H12 . 119.9 ?
C11 C12 H12 . 119.9 ?
P1 C13 P2 . 118.9(3) ?
P1 C13 H13A . 107.6 ?
P2 C13 H13A . 107.6 ?
P1 C13 H13B . 107.6 ?
P2 C13 H13B . 107.6 ?
H13A C13 H13B . 107.0 ?
C15 C14 C19 . 118.6(7) ?
C15 C14 P2 . 122.5(6) ?
C19 C14 P2 . 118.9(6) ?
C16 C15 C14 . 120.5(8) ?
C16 C15 H15 . 119.8 ?
C14 C15 H15 . 119.8 ?
C17 C16 C15 . 121.1(10) ?
C17 C16 H16 . 119.4 ?
C15 C16 H16 . 119.4 ?
C16 C17 C18 . 122.0(10) ?
C16 C17 H17 . 119.0 ?
C18 C17 H17 . 119.0 ?
C17 C18 C19 . 118.3(10) ?
C17 C18 H18 . 120.8 ?
C19 C18 H18 . 120.8 ?
C14 C19 C18 . 119.6(9) ?
C14 C19 H19 . 120.2 ?
C18 C19 H19 . 120.2 ?
C21 C20 C25 . 118.8(7) ?
C21 C20 P2 . 123.1(5) ?
C25 C20 P2 . 117.8(6) ?
C20 C21 C22 . 119.9(8) ?
C20 C21 H21 . 120.0 ?
C22 C21 H21 . 120.0 ?
C23 C22 C21 . 119.7(9) ?
C23 C22 H22 . 120.2 ?
C21 C22 H22 . 120.2 ?
C24 C23 C22 . 120.4(8) ?
C24 C23 H23 . 119.8 ?
C22 C23 H23 . 119.8 ?
C23 C24 C25 . 121.1(9) ?
C23 C24 H24 . 119.5 ?
C25 C24 H24 . 119.5 ?
C24 C25 C20 . 120.1(8) ?
C24 C25 H25 . 119.9 ?
C20 C25 H25 . 119.9 ?
N1 C26 C27 . 123.1(8) ?
N1 C26 H26 . 118.5 ?
C27 C26 H26 . 118.5 ?
C28 C27 C26 . 119.3(9) ?
C28 C27 H27 . 120.4 ?
C26 C27 H27 . 120.4 ?
C27 C28 C29 . 120.5(9) ?
C27 C28 H28 . 119.8 ?
C29 C28 H28 . 119.8 ?
C28 C29 C37 . 117.1(8) ?
C28 C29 C30 . 124.0(9) ?
C37 C29 C30 . 118.8(8) ?
C31 C30 C29 . 121.1(9) ?
C31 C30 H30 . 119.5 ?
C29 C30 H30 . 119.5 ?
C30 C31 C32 . 122.5(9) ?
C30 C31 H31 . 118.7 ?
C32 C31 H31 . 118.7 ?
C33 C32 C36 . 117.3(9) ?
C33 C32 C31 . 124.9(9) ?
C36 C32 C31 . 117.8(8) ?
C34 C33 C32 . 120.8(8) ?
C34 C33 H33 . 119.6 ?
C32 C33 H33 . 119.6 ?
C33 C34 C35 . 118.5(8) ?
C33 C34 H34 . 120.7 ?
C35 C34 H34 . 120.7 ?
N2 C35 C34 . 123.3(8) ?
N2 C35 H35 . 118.3 ?
C34 C35 H35 . 118.3 ?
N2 C36 C32 . 122.3(7) ?
N2 C36 C37 . 118.0(6) ?
C32 C36 C37 . 119.6(7) ?
N1 C37 C29 . 122.5(7) ?
N1 C37 C36 . 117.3(6) ?
C29 C37 C36 . 120.2(7) ?
F2 B1 F4 . 109.5(8) ?
F2 B1 F2' . 75.0(14) ?
F4 B1 F2' . 134.4(14) ?
F2 B1 F3 . 112.9(8) ?
F4 B1 F3 . 106.6(8) ?
F2' B1 F3 . 40.2(11) ?
F2 B1 F1' . 62.6(15) ?
F4 B1 F1' . 111.5(15) ?
F2' B1 F1' . 110.3(11) ?
F3 B1 F1' . 140.7(14) ?
F2 B1 F3' . 171.5(15) ?
F4 B1 F3' . 70.4(15) ?
F2' B1 F3' . 111.4(11) ?
F3 B1 F3' . 74.7(14) ?
F1' B1 F3' . 109.3(11) ?
F2 B1 F1 . 107.2(7) ?
F4 B1 F1 . 112.3(8) ?
F2' B1 F1 . 109.0(16) ?
F3 B1 F1 . 108.4(8) ?
F1' B1 F1 . 47.7(15) ?
F3' B1 F1 . 65.8(15) ?
F2 B1 F4' . 73.6(17) ?
F4 B1 F4' . 39.5(15) ?
F2' B1 F4' . 109.3(11) ?
F3 B1 F4' . 107.2(16) ?
F1' B1 F4' . 108.1(11) ?
F3' B1 F4' . 108.4(11) ?
F1 B1 F4' . 140.4(16) ?
Cl2 C38 Cl1 . 105.8(8) ?
Cl2 C38 H38A . 110.6 ?
Cl1 C38 H38A . 110.6 ?
Cl2 C38 H38B . 110.6 ?
Cl1 C38 H38B . 110.6 ?
H38A C38 H38B . 108.7 ?
Cl1' C38' Cl2' . 106.5(7) ?
Cl1' C38' H38C . 110.4 ?
Cl2' C38' H38C . 110.4 ?
Cl1' C38' H38D . 110.4 ?
Cl2' C38' H38D . 110.4 ?
H38C C38' H38D . 108.6 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N1 . 2.111(5) yes
Cu1 N2 . 2.124(5) yes
Cu1 P1 . 2.231(2) yes
Cu1 P2 2_755 2.269(2) yes
P1 C7 . 1.821(7) ?
P1 C13 . 1.836(6) ?
P1 C1 . 1.837(7) ?
P2 C14 . 1.820(7) ?
P2 C20 . 1.831(7) ?
P2 C13 . 1.845(6) ?
P2 Cu1 2_755 2.269(2) ?
N1 C26 . 1.319(8) ?
N1 C37 . 1.360(8) ?
N2 C35 . 1.325(8) ?
N2 C36 . 1.356(9) ?
C1 C2 . 1.377(9) ?
C1 C6 . 1.398(9) ?
C2 C3 . 1.377(9) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.365(10) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.364(11) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.369(10) ?
C5 H5 . 0.9300 ?
C6 H6 . 0.9300 ?
C7 C12 . 1.368(9) ?
C7 C8 . 1.391(10) ?
C8 C9 . 1.383(10) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.345(11) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.354(13) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.397(11) ?
C11 H11 . 0.9300 ?
C12 H12 . 0.9300 ?
C13 H13A . 0.9700 ?
C13 H13B . 0.9700 ?
C14 C15 . 1.392(10) ?
C14 C19 . 1.397(11) ?
C15 C16 . 1.355(11) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.332(14) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.372(15) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.410(12) ?
C18 H18 . 0.9300 ?
C19 H19 . 0.9300 ?
C20 C21 . 1.368(9) ?
C20 C25 . 1.403(9) ?
C21 C22 . 1.409(11) ?
C21 H21 . 0.9300 ?
C22 C23 . 1.364(12) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.352(12) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.365(11) ?
C24 H24 . 0.9300 ?
C25 H25 . 0.9300 ?
C26 C27 . 1.399(11) ?
C26 H26 . 0.9300 ?
C27 C28 . 1.333(12) ?
C27 H27 . 0.9300 ?
C28 C29 . 1.393(12) ?
C28 H28 . 0.9300 ?
C29 C37 . 1.404(10) ?
C29 C30 . 1.422(12) ?
C30 C31 . 1.329(13) ?
C30 H30 . 0.9300 ?
C31 C32 . 1.439(13) ?
C31 H31 . 0.9300 ?
C32 C33 . 1.386(12) ?
C32 C36 . 1.406(10) ?
C33 C34 . 1.347(12) ?
C33 H33 . 0.9300 ?
C34 C35 . 1.395(11) ?
C34 H34 . 0.9300 ?
C35 H35 . 0.9300 ?
C36 C37 . 1.437(10) ?
B1 F2 . 1.346(8) ?
B1 F4 . 1.346(8) ?
B1 F2' . 1.353(10) ?
B1 F3 . 1.354(8) ?
B1 F1' . 1.356(10) ?
B1 F3' . 1.360(10) ?
B1 F1 . 1.362(8) ?
B1 F4' . 1.370(10) ?
C38 Cl2 . 1.743(10) ?
C38 Cl1 . 1.748(10) ?
C38 H38A . 0.9700 ?
C38 H38B . 0.9700 ?
C38' Cl1' . 1.748(10) ?
C38' Cl2' . 1.753(10) ?
C38' H38C . 0.9700 ?
C38' H38D . 0.9700 ?
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_site_symmetry_1
_geom_torsion
N1 Cu1 P1 C7 . 3.0(3)
N2 Cu1 P1 C7 . 90.3(3)
P2 Cu1 P1 C7 2_755 -143.1(2)
N1 Cu1 P1 C13 . 132.9(3)
N2 Cu1 P1 C13 . -139.8(3)
P2 Cu1 P1 C13 2_755 -13.2(3)
N1 Cu1 P1 C1 . -111.7(3)
N2 Cu1 P1 C1 . -24.4(3)
P2 Cu1 P1 C1 2_755 102.2(2)
N2 Cu1 N1 C26 . 177.2(6)
P1 Cu1 N1 C26 . -80.0(6)
P2 Cu1 N1 C26 2_755 75.7(6)
N2 Cu1 N1 C37 . 4.5(4)
P1 Cu1 N1 C37 . 107.3(4)
P2 Cu1 N1 C37 2_755 -96.9(4)
N1 Cu1 N2 C35 . 179.0(6)
P1 Cu1 N2 C35 . 59.0(6)
P2 Cu1 N2 C35 2_755 -84.2(6)
N1 Cu1 N2 C36 . -3.3(4)
P1 Cu1 N2 C36 . -123.3(4)
P2 Cu1 N2 C36 2_755 93.5(4)
C7 P1 C1 C2 . 152.2(6)
C13 P1 C1 C2 . 46.8(6)
Cu1 P1 C1 C2 . -83.6(6)
C7 P1 C1 C6 . -34.2(6)
C13 P1 C1 C6 . -139.6(6)
Cu1 P1 C1 C6 . 89.9(6)
C6 C1 C2 C3 . 1.2(11)
P1 C1 C2 C3 . 174.9(6)
C1 C2 C3 C4 . -1.1(12)
C2 C3 C4 C5 . 0.3(13)
C3 C4 C5 C6 . 0.3(13)
C4 C5 C6 C1 . -0.1(13)
C2 C1 C6 C5 . -0.6(11)
P1 C1 C6 C5 . -174.4(6)
C13 P1 C7 C12 . -129.8(6)
C1 P1 C7 C12 . 126.6(6)
Cu1 P1 C7 C12 . 9.6(7)
C13 P1 C7 C8 . 51.2(6)
C1 P1 C7 C8 . -52.4(6)
Cu1 P1 C7 C8 . -169.4(5)
C12 C7 C8 C9 . 1.8(11)
P1 C7 C8 C9 . -179.1(6)
C7 C8 C9 C10 . -0.6(12)
C8 C9 C10 C11 . -0.4(15)
C9 C10 C11 C12 . 0.1(17)
C8 C7 C12 C11 . -2.1(12)
P1 C7 C12 C11 . 178.8(8)
C10 C11 C12 C7 . 1.2(16)
C7 P1 C13 P2 . 83.7(4)
C1 P1 C13 P2 . -170.6(4)
Cu1 P1 C13 P2 . -52.1(5)
C14 P2 C13 P1 . -51.9(5)
C20 P2 C13 P1 . -158.5(4)
Cu1 P2 C13 P1 2_755 87.0(4)
C20 P2 C14 C15 . 40.2(6)
C13 P2 C14 C15 . -65.0(7)
Cu1 P2 C14 C15 2_755 155.6(5)
C20 P2 C14 C19 . -139.9(6)
C13 P2 C14 C19 . 114.8(6)
Cu1 P2 C14 C19 2_755 -24.5(7)
C19 C14 C15 C16 . 0.5(11)
P2 C14 C15 C16 . -179.7(6)
C14 C15 C16 C17 . -0.1(14)
C15 C16 C17 C18 . 0.5(18)
C16 C17 C18 C19 . -1.1(19)
C15 C14 C19 C18 . -1.1(12)
P2 C14 C19 C18 . 179.0(7)
C17 C18 C19 C14 . 1.5(15)
C14 P2 C20 C21 . -143.2(6)
C13 P2 C20 C21 . -34.0(6)
Cu1 P2 C20 C21 2_755 91.5(6)
C14 P2 C20 C25 . 43.5(6)
C13 P2 C20 C25 . 152.7(5)
Cu1 P2 C20 C25 2_755 -81.8(5)
C25 C20 C21 C22 . 0.0(11)
P2 C20 C21 C22 . -173.3(6)
C20 C21 C22 C23 . 0.5(12)
C21 C22 C23 C24 . -0.8(13)
C22 C23 C24 C25 . 0.6(14)
C23 C24 C25 C20 . -0.2(13)
C21 C20 C25 C24 . -0.1(11)
P2 C20 C25 C24 . 173.5(6)
C37 N1 C26 C27 . -1.3(10)
Cu1 N1 C26 C27 . -173.6(6)
N1 C26 C27 C28 . 0.2(13)
C26 C27 C28 C29 . 0.2(14)
C27 C28 C29 C37 . 0.5(13)
C27 C28 C29 C30 . -179.8(9)
C28 C29 C30 C31 . -179.5(9)
C37 C29 C30 C31 . 0.2(13)
C29 C30 C31 C32 . 0.7(15)
C30 C31 C32 C33 . 179.8(9)
C30 C31 C32 C36 . -1.1(13)
C36 C32 C33 C34 . 0.7(13)
C31 C32 C33 C34 . 179.8(9)
C32 C33 C34 C35 . 0.8(14)
C36 N2 C35 C34 . 0.3(11)
Cu1 N2 C35 C34 . 178.0(6)
C33 C34 C35 N2 . -1.4(13)
C35 N2 C36 C32 . 1.3(10)
Cu1 N2 C36 C32 . -176.8(5)
C35 N2 C36 C37 . 179.7(6)
Cu1 N2 C36 C37 . 1.7(7)
C33 C32 C36 N2 . -1.8(11)
C31 C32 C36 N2 . 179.0(7)
C33 C32 C36 C37 . 179.8(7)
C31 C32 C36 C37 . 0.7(11)
C26 N1 C37 C29 . 2.0(10)
Cu1 N1 C37 C29 . 175.6(5)
C26 N1 C37 C36 . -178.7(6)
Cu1 N1 C37 C36 . -5.1(7)
C28 C29 C37 N1 . -1.6(11)
C30 C29 C37 N1 . 178.7(7)
C28 C29 C37 C36 . 179.1(7)
C30 C29 C37 C36 . -0.6(11)
N2 C36 C37 N1 . 2.4(9)
C32 C36 C37 N1 . -179.2(6)
N2 C36 C37 C29 . -178.3(6)
C32 C36 C37 C29 . 0.2(10)
