#------------------------------------------------------------------------------
#$Date: 2020-09-06 11:22:02 +0300 (Sun, 06 Sep 2020) $
#$Revision: 255972 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/67/7126796.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_7126796
loop_
_publ_author_name
'Lee, Kyounghoon'
'Lai, Po-Ni'
'Parveen, Riffat'
'Donahue, Courtney M.'
'Wymore, Mikayla M.'
'Massman, Blake A.'
'Vlaisavljevich, Bess'
'Teets, Thomas S.'
'Daly, Scott R.'
_publ_section_title
;
 Modifying the luminescent properties of a Cu(i) diphosphine complex using
 ligand-centered reactions in single crystals.
;
_journal_issue                   64
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9110
_journal_page_last               9113
_journal_paper_doi               10.1039/d0cc03427d
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C31 H36 B Cl Cu N3 O P2'
_chemical_formula_sum            'C31 H36 B Cl Cu N3 O P2'
_chemical_formula_weight         638.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-10-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-05-11 deposited with the CCDC.	2020-06-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.235(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1940(11)
_cell_length_b                   21.080(2)
_cell_length_c                   13.3883(13)
_cell_measurement_reflns_used    6096
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.07
_cell_measurement_theta_min      2.30
_cell_volume                     3017.4(5)
_computing_cell_refinement       'APEX II (Bruker-AXS, 2015)'
_computing_data_collection       'APEX II (Bruker-AXS, 2015)'
_computing_data_reduction        'APEX II (Bruker-AXS, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Nonius Kappa APEX II'
_diffrn_measurement_method       'CCD phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1115
_diffrn_reflns_av_unetI/netI     0.0825
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            48276
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.459
_diffrn_reflns_theta_min         2.504
_exptl_absorpt_coefficient_mu    0.948
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0684 before and 0.0618 after correction. The Ratio of minimum to maximum transmission is 0.9207. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_description       plate
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.015
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         6202
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0344P)²+3.6591P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.1060
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4010
_reflns_number_total             6202
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc03427d3.cif
_cod_data_source_block           dal1853
_cod_depositor_comments
'Adding full bibliography for 7126794--7126796.cif.'
_cod_database_code               7126796
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_max   0.986
_shelx_estimated_absorpt_t_min   0.855
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H3(0.037) H32(0.038) H6A(0.04) H6B(0.04) H36(0.033) H12(0.044)
 H26(0.04) H5A(0.044) H5B(0.044) H4A(0.041) H4B(0.041) H16(0.051) H24(0.045)
 H35(0.04) H33(0.048) H1A(0.045) H1B(0.045) H22(0.036) H15(0.066) H25(0.047)
 H34(0.047) H23(0.041) H7A(0.081) H7B(0.081) H7C(0.081) H2A(0.052) H2B(0.052)
 H13(0.061) H14(0.071) H3A(0.051) H3B(0.051) H42(0.037) H43(0.037) H44(0.037)
 H45(0.037) H46(0.037) H42A(0.037) H43A(0.037) H44A(0.037) H45A(0.037)
 H46A(0.037)
 Fixed X: H3(0.6485) H32(1.0987) H6A(0.978) H6B(0.9033) H36(0.7853)
 H12(0.3863) H26(0.2373) H5A(0.9541) H5B(0.8806) H4A(0.7691) H4B(0.7514)
 H16(0.4379) H24(0.2052) H35(0.8906) H33(1.2002) H1A(0.4425) H1B(0.3566)
 H22(0.5352) H15(0.3449) H25(0.1172) H34(1.0968) H23(0.4125) H7A(0.7162)
 H7B(0.6118) H7C(0.7559) H2A(0.3487) H2B(0.4136) H13(0.2897) H14(0.2685)
 H3A(0.5326) H3B(0.5431) H42(0.9311) H43(1.0519) H44(1.1312) H45(1.0898)
 H46(0.969) H42A(0.9968) H43A(1.142) H44A(1.1788) H45A(1.0705) H46A(0.9254)
 Fixed Y: H3(0.7002) H32(0.6942) H6A(0.6329) H6B(0.5794) H36(0.7713)
 H12(0.6373) H26(0.6713) H5A(0.6645) H5B(0.7126) H4A(0.6136) H4B(0.6881)
 H16(0.5117) H24(0.8564) H35(0.8664) H33(0.7908) H1A(0.5581) H1B(0.6029)
 H22(0.767) H15(0.4329) H25(0.7628) H34(0.8771) H23(0.8572) H7A(0.5064)
 H7B(0.471) H7C(0.4664) H2A(0.6383) H2B(0.6915) H13(0.5581) H14(0.4567)
 H3A(0.6787) H3B(0.6038) H42(0.5245) H43(0.4504) H44(0.4756) H45(0.575)
 H46(0.6491) H42A(0.5486) H43A(0.4814) H44A(0.4895) H45A(0.5647) H46A(0.632)
 Fixed Z: H3(0.4719) H32(0.3124) H6A(0.4716) H6B(0.5136) H36(0.3526) H12(-
 0.0207) H26(0.0945) H5A(0.6325) H5B(0.5427) H4A(0.6299) H4B(0.6447)
 H16(0.2164) H24(0.1572) H35(0.4017) H33(0.3578) H1A(0.3856) H1B(0.2962)
 H22(0.2752) H15(0.0957) H25(0.0764) H34(0.4013) H23(0.2624) H7A(0.3412)
 H7B(0.3803) H7C(0.4475) H2A(0.4597) H2B(0.4077) H13(-0.1386) H14(-0.0804)
 H3A(0.582) H3B(0.5656) H42(0.3563) H43(0.2988) H44(0.1605) H45(0.0797)
 H46(0.1371) H42A(0.3983) H43A(0.3574) H44A(0.1947) H45A(0.0729) H46A(0.1138)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.67248(4) 0.66860(2) 0.14686(3) 0.02007(12) Uani 1 1 d . . . . .
P2 P 0.83347(8) 0.65227(4) 0.28365(7) 0.0201(2) Uani 1 1 d D . . . .
P1 P 0.50903(9) 0.64359(5) 0.19715(7) 0.0236(2) Uani 1 1 d . . . . .
Cl1 Cl 0.65294(10) 0.69245(5) -0.01559(7) 0.0379(3) Uani 1 1 d . . . . .
O1 O 0.6778(2) 0.54886(12) 0.4596(2) 0.0347(7) Uani 1 1 d . . . . .
N2 N 0.7932(3) 0.62793(14) 0.3876(2) 0.0235(7) Uani 1 1 d . . . . .
N1 N 0.5436(3) 0.61603(14) 0.3187(2) 0.0252(7) Uani 1 1 d . . . . .
N3 N 0.6543(3) 0.65596(15) 0.4998(2) 0.0308(8) Uani 1 1 d . . . . .
H3 H 0.6485 0.7002 0.4719 0.037 Uiso 1 1 calc R . . . .
C31 C 0.9305(3) 0.72251(18) 0.3267(2) 0.0227(8) Uani 1 1 d . . . . .
C32 C 1.0549(3) 0.7292(2) 0.3295(3) 0.0319(10) Uani 1 1 d . . . . .
H32 H 1.0987 0.6942 0.3124 0.038 Uiso 1 1 calc R . . . .
C6 C 0.8984(3) 0.6233(2) 0.4865(3) 0.0330(10) Uani 1 1 d . . . . .
H6A H 0.9780 0.6329 0.4716 0.040 Uiso 1 1 calc R . . . .
H6B H 0.9033 0.5794 0.5136 0.040 Uiso 1 1 calc R . . . .
C21 C 0.3999(3) 0.70958(18) 0.1858(3) 0.0236(8) Uani 1 1 d . . . . .
C11 C 0.4198(3) 0.58292(19) 0.1113(3) 0.0299(9) Uani 1 1 d . . . . .
C36 C 0.8703(3) 0.77477(18) 0.3538(3) 0.0273(9) Uani 1 1 d . . . . .
H36 H 0.7853 0.7713 0.3526 0.033 Uiso 1 1 calc R . . . .
C12 C 0.3767(3) 0.5959(2) 0.0041(3) 0.0368(11) Uani 1 1 d . . . . .
H12 H 0.3863 0.6373 -0.0207 0.044 Uiso 1 1 calc R . . . .
C26 C 0.2743(3) 0.7094(2) 0.1276(3) 0.0337(10) Uani 1 1 d . . . . .
H26 H 0.2373 0.6713 0.0945 0.040 Uiso 1 1 calc R . . . .
C5 C 0.8821(4) 0.6686(2) 0.5686(3) 0.0369(10) Uani 1 1 d . . . . .
H5A H 0.9541 0.6645 0.6325 0.044 Uiso 1 1 calc R . . . .
H5B H 0.8806 0.7126 0.5427 0.044 Uiso 1 1 calc R . . . .
C4 C 0.7631(4) 0.6555(2) 0.5953(3) 0.0341(10) Uani 1 1 d . . . . .
H4A H 0.7691 0.6136 0.6299 0.041 Uiso 1 1 calc R . . . .
H4B H 0.7514 0.6881 0.6447 0.041 Uiso 1 1 calc R . . . .
C16 C 0.4078(4) 0.5218(2) 0.1441(4) 0.0426(11) Uani 1 1 d . . . . .
H16 H 0.4379 0.5117 0.2164 0.051 Uiso 1 1 calc R . . . .
C24 C 0.2542(4) 0.8189(2) 0.1656(3) 0.0375(10) Uani 1 1 d . . . . .
H24 H 0.2052 0.8564 0.1572 0.045 Uiso 1 1 calc R . . . .
C35 C 0.9326(4) 0.83152(19) 0.3824(3) 0.0335(9) Uani 1 1 d . . . . .
H35 H 0.8906 0.8664 0.4017 0.040 Uiso 1 1 calc R . . . .
C33 C 1.1154(4) 0.7867(2) 0.3570(3) 0.0404(11) Uani 1 1 d . . . . .
H33 H 1.2002 0.7908 0.3578 0.048 Uiso 1 1 calc R . . . .
C1 C 0.4339(4) 0.6015(2) 0.3560(3) 0.0377(10) Uani 1 1 d . . . . .
H1A H 0.4425 0.5581 0.3856 0.045 Uiso 1 1 calc R . . . .
H1B H 0.3566 0.6029 0.2962 0.045 Uiso 1 1 calc R . . . .
C22 C 0.4497(4) 0.76568(18) 0.2349(3) 0.0299(9) Uani 1 1 d . . . . .
H22 H 0.5352 0.7670 0.2752 0.036 Uiso 1 1 calc R . . . .
C15 C 0.3521(4) 0.4748(2) 0.0722(4) 0.0551(14) Uani 1 1 d . . . . .
H15 H 0.3449 0.4329 0.0957 0.066 Uiso 1 1 calc R . . . .
C25 C 0.2026(4) 0.7636(2) 0.1172(3) 0.0389(11) Uani 1 1 d . . . . .
H25 H 0.1172 0.7628 0.0764 0.047 Uiso 1 1 calc R . . . .
B1 B 0.6674(4) 0.6101(2) 0.4057(3) 0.0265(10) Uani 1 1 d . . . . .
C34 C 1.0546(4) 0.8378(2) 0.3830(3) 0.0388(11) Uani 1 1 d . . . . .
H34 H 1.0968 0.8771 0.4013 0.047 Uiso 1 1 calc R . . . .
C23 C 0.3773(4) 0.81961(19) 0.2263(3) 0.0343(10) Uani 1 1 d . . . . .
H23 H 0.4125 0.8572 0.2624 0.041 Uiso 1 1 calc R . . . .
C7 C 0.6915(5) 0.4939(2) 0.4028(4) 0.0539(13) Uani 1 1 d . . . . .
H7A H 0.7162 0.5064 0.3412 0.081 Uiso 1 1 calc GR . . . .
H7B H 0.6118 0.4710 0.3803 0.081 Uiso 1 1 calc GR . . . .
H7C H 0.7559 0.4664 0.4475 0.081 Uiso 1 1 calc GR . . . .
C2 C 0.4236(4) 0.6481(2) 0.4376(3) 0.0436(11) Uani 1 1 d . . . . .
H2A H 0.3487 0.6383 0.4597 0.052 Uiso 1 1 calc R . . . .
H2B H 0.4136 0.6915 0.4077 0.052 Uiso 1 1 calc R . . . .
C13 C 0.3202(4) 0.5487(3) -0.0661(4) 0.0511(14) Uani 1 1 d . . . . .
H13 H 0.2897 0.5581 -0.1386 0.061 Uiso 1 1 calc R . . . .
C14 C 0.3079(4) 0.4887(3) -0.0318(5) 0.0595(16) Uani 1 1 d . . . . .
H14 H 0.2685 0.4567 -0.0804 0.071 Uiso 1 1 calc R . . . .
C3 C 0.5385(4) 0.6456(2) 0.5311(3) 0.0421(11) Uani 1 1 d . . . . .
H3A H 0.5326 0.6787 0.5820 0.051 Uiso 1 1 calc R . . . .
H3B H 0.5431 0.6038 0.5656 0.051 Uiso 1 1 calc R . . . .
C41 C 0.9387(4) 0.59374(19) 0.2521(4) 0.0310(5) Uani 0.644(6) 1 d D . P A 1
C42 C 0.9633(4) 0.5347(2) 0.3001(3) 0.0310(5) Uani 0.644(6) 1 d G . P A 1
H42 H 0.9311 0.5245 0.3563 0.037 Uiso 0.644(6) 1 calc R . P A 1
C43 C 1.0350(5) 0.49071(18) 0.2660(4) 0.0310(5) Uani 0.644(6) 1 d G . P A 1
H43 H 1.0519 0.4504 0.2988 0.037 Uiso 0.644(6) 1 calc R . P A 1
C44 C 1.0822(4) 0.5057(2) 0.1839(3) 0.0310(5) Uani 0.644(6) 1 d G . P A 1
H44 H 1.1312 0.4756 0.1605 0.037 Uiso 0.644(6) 1 calc R . P A 1
C45 C 1.0576(5) 0.5647(2) 0.1358(3) 0.0310(5) Uani 0.644(6) 1 d G . P A 1
H45 H 1.0898 0.5750 0.0797 0.037 Uiso 0.644(6) 1 calc R . P A 1
C46 C 0.9858(5) 0.60873(18) 0.1699(4) 0.0310(5) Uani 0.644(6) 1 d G . P A 1
H46 H 0.9690 0.6491 0.1371 0.037 Uiso 0.644(6) 1 calc R . P A 1
C41A C 0.9475(7) 0.5966(4) 0.2599(8) 0.0310(5) Uani 0.356(6) 1 d D . P A 2
C42A C 1.0118(8) 0.5519(4) 0.3323(6) 0.0310(5) Uani 0.356(6) 1 d G . P A 2
H42A H 0.9968 0.5486 0.3983 0.037 Uiso 0.356(6) 1 calc R . P A 2
C43A C 1.0980(8) 0.5120(4) 0.3080(6) 0.0310(5) Uani 0.356(6) 1 d G . P A 2
H43A H 1.1420 0.4814 0.3574 0.037 Uiso 0.356(6) 1 calc R . P A 2
C44A C 1.1199(7) 0.5168(4) 0.2113(6) 0.0310(5) Uani 0.356(6) 1 d G . P A 2
H44A H 1.1788 0.4895 0.1947 0.037 Uiso 0.356(6) 1 calc R . P A 2
C45A C 1.0556(9) 0.5615(4) 0.1390(6) 0.0310(5) Uani 0.356(6) 1 d G . P A 2
H45A H 1.0705 0.5647 0.0729 0.037 Uiso 0.356(6) 1 calc R . P A 2
C46A C 0.9694(9) 0.6014(4) 0.1633(7) 0.0310(5) Uani 0.356(6) 1 d G . P A 2
H46A H 0.9254 0.6320 0.1138 0.037 Uiso 0.356(6) 1 calc R . P A 2
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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Cu1 P1 105.13(4) . . ?
Cl1 Cu1 P2 133.44(4) . . ?
Cl1 Cu1 P1 121.04(4) . . ?
N2 P2 Cu1 112.89(11) . . ?
N2 P2 C31 105.60(15) . . ?
N2 P2 C41 109.6(2) . . ?
N2 P2 C41A 108.9(3) . . ?
C31 P2 Cu1 113.75(11) . . ?
C31 P2 C41 104.8(2) . . ?
C31 P2 C41A 101.2(3) . . ?
C41 P2 Cu1 109.80(17) . . ?
C41A P2 Cu1 113.6(3) . . ?
N1 P1 Cu1 114.30(11) . . ?
N1 P1 C21 107.66(15) . . ?
N1 P1 C11 107.40(18) . . ?
C21 P1 Cu1 112.93(12) . . ?
C11 P1 Cu1 109.19(12) . . ?
C11 P1 C21 104.81(17) . . ?
C7 O1 B1 117.4(3) . . ?
C6 N2 P2 115.0(2) . . ?
C6 N2 B1 111.2(3) . . ?
B1 N2 P2 133.7(2) . . ?
C1 N1 P1 115.1(2) . . ?
C1 N1 B1 112.3(3) . . ?
B1 N1 P1 132.1(2) . . ?
C4 N3 H3 106.0 . . ?
C4 N3 B1 115.1(3) . . ?
C4 N3 C3 108.5(3) . . ?
B1 N3 H3 106.0 . . ?
C3 N3 H3 106.0 . . ?
C3 N3 B1 114.5(3) . . ?
C32 C31 P2 126.1(3) . . ?
C32 C31 C36 118.0(3) . . ?
C36 C31 P2 115.8(3) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.3(4) . . ?
C33 C32 H32 119.9 . . ?
N2 C6 H6A 109.3 . . ?
N2 C6 H6B 109.3 . . ?
N2 C6 C5 111.8(3) . . ?
H6A C6 H6B 107.9 . . ?
C5 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
C26 C21 P1 125.8(3) . . ?
C22 C21 P1 116.4(3) . . ?
C22 C21 C26 117.8(3) . . ?
C12 C11 P1 118.1(3) . . ?
C16 C11 P1 123.1(3) . . ?
C16 C11 C12 118.2(4) . . ?
C31 C36 H36 119.5 . . ?
C35 C36 C31 120.9(4) . . ?
C35 C36 H36 119.5 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.2(5) . . ?
C13 C12 H12 119.9 . . ?
C21 C26 H26 119.5 . . ?
C25 C26 C21 121.0(4) . . ?
C25 C26 H26 119.5 . . ?
C6 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
C4 C5 C6 111.4(3) . . ?
C4 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
N3 C4 C5 110.7(3) . . ?
N3 C4 H4A 109.5 . . ?
N3 C4 H4B 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C11 C16 H16 119.7 . . ?
C11 C16 C15 120.7(5) . . ?
C15 C16 H16 119.7 . . ?
C25 C24 H24 120.1 . . ?
C25 C24 C23 119.7(4) . . ?
C23 C24 H24 120.1 . . ?
C36 C35 H35 119.8 . . ?
C34 C35 C36 120.4(4) . . ?
C34 C35 H35 119.8 . . ?
C32 C33 H33 119.5 . . ?
C34 C33 C32 120.9(4) . . ?
C34 C33 H33 119.5 . . ?
N1 C1 H1A 109.4 . . ?
N1 C1 H1B 109.4 . . ?
N1 C1 C2 111.0(3) . . ?
H1A C1 H1B 108.0 . . ?
C2 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.3(4) . . ?
C23 C22 H22 119.4 . . ?
C16 C15 H15 119.8 . . ?
C14 C15 C16 120.4(5) . . ?
C14 C15 H15 119.8 . . ?
C26 C25 H25 119.9 . . ?
C24 C25 C26 120.2(4) . . ?
C24 C25 H25 119.9 . . ?
O1 B1 N2 110.4(3) . . ?
O1 B1 N1 111.6(3) . . ?
O1 B1 N3 98.9(3) . . ?
N2 B1 N3 105.8(3) . . ?
N1 B1 N2 121.6(3) . . ?
N1 B1 N3 105.8(3) . . ?
C35 C34 C33 119.4(4) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C24 C23 C22 120.0(4) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 C3 110.6(3) . . ?
H2A C2 H2B 108.1 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.6(5) . . ?
C14 C13 H13 119.7 . . ?
C15 C14 C13 119.9(4) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
N3 C3 C2 111.2(3) . . ?
N3 C3 H3A 109.4 . . ?
N3 C3 H3B 109.4 . . ?
C2 C3 H3A 109.4 . . ?
C2 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C42 C41 P2 123.1(3) . . ?
C42 C41 C46 120.0 . . ?
C46 C41 P2 116.6(3) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 120.0 . . ?
C46 C45 H45 120.0 . . ?
C41 C46 H46 120.0 . . ?
C45 C46 C41 120.0 . . ?
C45 C46 H46 120.0 . . ?
C42A C41A P2 123.9(5) . . ?
C42A C41A C46A 120.0 . . ?
C46A C41A P2 116.1(5) . . ?
C41A C42A H42A 120.0 . . ?
C41A C42A C43A 120.0 . . ?
C43A C42A H42A 120.0 . . ?
C42A C43A H43A 120.0 . . ?
C44A C43A C42A 120.0 . . ?
C44A C43A H43A 120.0 . . ?
C43A C44A H44A 120.0 . . ?
C45A C44A C43A 120.0 . . ?
C45A C44A H44A 120.0 . . ?
C44A C45A H45A 120.0 . . ?
C44A C45A C46A 120.0 . . ?
C46A C45A H45A 120.0 . . ?
C41A C46A H46A 120.0 . . ?
C45A C46A C41A 120.0 . . ?
C45A C46A H46A 120.0 . . ?
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 P2 2.1827(10) . ?
Cu1 P1 2.1930(10) . ?
Cu1 Cl1 2.1792(10) . ?
P2 N2 1.666(3) . ?
P2 C31 1.826(4) . ?
P2 C41 1.839(3) . ?
P2 C41A 1.829(5) . ?
P1 N1 1.662(3) . ?
P1 C21 1.828(4) . ?
P1 C11 1.809(4) . ?
O1 B1 1.467(5) . ?
O1 C7 1.418(5) . ?
N2 C6 1.491(4) . ?
N2 B1 1.544(5) . ?
N1 C1 1.488(4) . ?
N1 B1 1.529(5) . ?
N3 H3 1.0000 . ?
N3 C4 1.482(4) . ?
N3 B1 1.628(5) . ?
N3 C3 1.491(5) . ?
C31 C32 1.390(5) . ?
C31 C36 1.394(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.383(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.507(5) . ?
C21 C26 1.390(5) . ?
C21 C22 1.387(5) . ?
C11 C12 1.400(5) . ?
C11 C16 1.381(6) . ?
C36 H36 0.9500 . ?
C36 C35 1.380(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(6) . ?
C26 H26 0.9500 . ?
C26 C25 1.380(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C4 1.503(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C16 H16 0.9500 . ?
C16 C15 1.393(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.375(6) . ?
C24 C23 1.377(6) . ?
C35 H35 0.9500 . ?
C35 C34 1.370(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.373(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.499(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.381(5) . ?
C15 H15 0.9500 . ?
C15 C14 1.365(7) . ?
C25 H25 0.9500 . ?
C34 H34 0.9500 . ?
C23 H23 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.507(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.366(7) . ?
C14 H14 0.9500 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C42 H42 0.9500 . ?
C42 C43 1.3900 . ?
C43 H43 0.9500 . ?
C43 C44 1.3900 . ?
C44 H44 0.9500 . ?
C44 C45 1.3900 . ?
C45 H45 0.9500 . ?
C45 C46 1.3900 . ?
C46 H46 0.9500 . ?
C41A C42A 1.3900 . ?
C41A C46A 1.3900 . ?
C42A H42A 0.9500 . ?
C42A C43A 1.3900 . ?
C43A H43A 0.9500 . ?
C43A C44A 1.3900 . ?
C44A H44A 0.9500 . ?
C44A C45A 1.3900 . ?
C45A H45A 0.9500 . ?
C45A C46A 1.3900 . ?
C46A H46A 0.9500 . ?
