# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

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

data_1_a
_database_code_depnum_ccdc_archive 'CCDC 2271720'
loop_
_audit_author_name
_audit_author_address
'Mikhail Kiskin'
;Kurnakov Institute of General and Inorganic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2023-06-22 deposited with the CCDC.	2023-09-22 downloaded from the CCDC.
;
_audit_creation_date             2023-02-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H40 Cl Cu N4 P2, 0.5(C2 N)'
_chemical_formula_sum            'C50 H41.50 Cl Cu N4.50 P2'
_chemical_formula_weight         866.30
_chemical_melting_point          ?
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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4535(6)
_cell_length_b                   14.2480(7)
_cell_length_c                   16.8455(10)
_cell_angle_alpha                108.465(2)
_cell_angle_beta                 97.843(2)
_cell_angle_gamma                111.0630(10)
_cell_volume                     2130.2(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.40
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   0.819
_shelx_estimated_absorpt_T_min   0.794
_exptl_absorpt_coefficient_mu    0.692
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0825 before and 0.0541 after correction.
The Ratio of minimum to maximum transmission is 0.9077.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             898
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1237
_diffrn_reflns_av_unetI/netI     0.0776
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.798
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            44030
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.798
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.630
_diffrn_reflns_theta_min         2.177
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.798
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10343
_reflns_number_total             12437
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         12437
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0496
_refine_ls_restrained_S_all      1.014
_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)+(0.0264P)²+2.7889P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1125
_refine_ls_wR_factor_ref         0.1246
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Others
 Fixed Sof: C1S(0.5) N1S(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 N4(H4), C32(H32), C24(H24), C38(H38), C40(H40), C8(H8), C41(H41), C18(H18),
 C14(H14), C6(H6), C37(H37), C12(H12), C2(H2), C45(H45), C49(H49), C30(H30),
 C4(H4A), C47(H47), C17(H17), C26(H26), C22(H22), C5(H5), C16(H16), C33(H33),
 C23(H23), C36(H36), C46(H46), C20(H20), C21(H21), C3(H3), C48(H48), C15(H15),
 C10(H10), C11(H11), C29(H29), C27(H27), C34(H34), C9(H9), C35(H35), C28(H28)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.74003(2) 0.64952(2) 0.28841(2) 0.01309(7) Uani 1 1 d . . . . .
Cl1 Cl 0.81406(5) 0.52951(4) 0.18969(3) 0.01709(10) Uani 1 1 d . . . . .
P1 P 0.81696(5) 0.80301(4) 0.26162(3) 0.01314(10) Uani 1 1 d . . . . .
P2 P 0.50908(5) 0.54722(4) 0.27550(3) 0.01354(10) Uani 1 1 d . . . . .
N2 N 1.02303(18) 0.75507(13) 0.73984(10) 0.0156(3) Uani 1 1 d . . . . .
N1 N 0.84682(18) 0.67434(13) 0.41375(10) 0.0145(3) Uani 1 1 d . . . . .
N3 N 1.0628(2) 0.60795(15) 0.66966(11) 0.0215(4) Uani 1 1 d . . . . .
N4 N 1.1005(2) 0.63661(15) 0.75720(11) 0.0216(4) Uani 1 1 d . . . . .
H4 H 1.1351 0.6027 0.7834 0.026 Uiso 1 1 calc R . . . .
C42 C 1.0168(2) 0.68112(15) 0.66286(12) 0.0154(4) Uani 1 1 d . . . . .
C1 C 0.7887(2) 0.91830(15) 0.33023(12) 0.0154(4) Uani 1 1 d . . . . .
C32 C 0.3928(2) 0.49500(17) 0.10264(13) 0.0194(4) Uani 1 1 d . . . . .
H32 H 0.4740 0.4813 0.0960 0.023 Uiso 1 1 calc R . . . .
C24 C 0.5753(2) 0.37391(16) 0.27198(13) 0.0176(4) Uani 1 1 d . . . . .
H24 H 0.6717 0.4273 0.2918 0.021 Uiso 1 1 calc R . . . .
C38 C 0.9975(2) 0.63103(16) 0.50368(13) 0.0166(4) Uani 1 1 d . . . . .
H38 H 1.0617 0.5984 0.5078 0.020 Uiso 1 1 calc R . . . .
C40 C 0.8660(2) 0.72641(16) 0.56731(12) 0.0159(4) Uani 1 1 d . . . . .
H40 H 0.8390 0.7612 0.6159 0.019 Uiso 1 1 calc R . . . .
C8 C 1.0860(2) 0.80193(17) 0.27241(14) 0.0209(4) Uani 1 1 d . . . . .
H8 H 1.0348 0.7249 0.2533 0.025 Uiso 1 1 calc R . . . .
C31 C 0.3725(2) 0.53036(16) 0.18540(12) 0.0153(4) Uani 1 1 d . . . . .
C44 C 1.1096(2) 0.77816(16) 0.89341(12) 0.0161(4) Uani 1 1 d . . . . .
C39 C 0.9606(2) 0.67966(15) 0.57749(12) 0.0152(3) Uani 1 1 d . . . . .
C41 C 0.8121(2) 0.72161(16) 0.48579(12) 0.0160(4) Uani 1 1 d . . . . .
H41 H 0.7471 0.7532 0.4799 0.019 Uiso 1 1 calc R . . . .
C43 C 1.0773(2) 0.72473(16) 0.79851(12) 0.0157(4) Uani 1 1 d . . . . .
C18 C 0.5946(2) 0.74792(18) 0.12009(14) 0.0206(4) Uani 1 1 d . . . . .
H18 H 0.5357 0.7285 0.1558 0.025 Uiso 1 1 calc R . . . .
C13 C 0.7425(2) 0.78827(15) 0.15168(12) 0.0157(4) Uani 1 1 d . . . . .
C25 C 0.4570(2) 0.60504(17) 0.37198(12) 0.0166(4) Uani 1 1 d . . . . .
C7 C 1.0115(2) 0.86723(16) 0.28102(12) 0.0157(4) Uani 1 1 d . . . . .
C14 C 0.8267(2) 0.81470(18) 0.09770(14) 0.0220(4) Uani 1 1 d . . . . .
H14 H 0.9276 0.8423 0.1182 0.026 Uiso 1 1 calc R . . . .
C6 C 0.8258(2) 0.94634(17) 0.42003(13) 0.0211(4) Uani 1 1 d . . . . .
H6 H 0.8588 0.9032 0.4425 0.025 Uiso 1 1 calc R . . . .
C37 C 0.9396(2) 0.63074(16) 0.42437(12) 0.0165(4) Uani 1 1 d . . . . .
H37 H 0.9668 0.5981 0.3750 0.020 Uiso 1 1 calc R . . . .
C12 C 1.0896(2) 0.98122(16) 0.30934(13) 0.0191(4) Uani 1 1 d . . . . .
H12 H 1.0407 1.0266 0.3141 0.023 Uiso 1 1 calc R . . . .
C2 C 0.7391(2) 0.98138(17) 0.29793(14) 0.0202(4) Uani 1 1 d . . . . .
H2 H 0.7130 0.9633 0.2369 0.024 Uiso 1 1 calc R . . . .
C45 C 1.1084(2) 0.88038(17) 0.93009(13) 0.0203(4) Uani 1 1 d . . . . .
H45 H 1.0854 0.9143 0.8935 0.024 Uiso 1 1 calc R . . . .
C49 C 1.1448(2) 0.72914(18) 0.94774(13) 0.0214(4) Uani 1 1 d . . . . .
H49 H 1.1464 0.6598 0.9232 0.026 Uiso 1 1 calc R . . . .
C30 C 0.4810(2) 0.71491(18) 0.39764(14) 0.0206(4) Uani 1 1 d . . . . .
H30 H 0.5158 0.7536 0.3627 0.025 Uiso 1 1 calc R . . . .
C4 C 0.7658(2) 1.09880(18) 0.44444(15) 0.0231(4) Uani 1 1 d . . . . .
H4A H 0.7581 1.1603 0.4832 0.028 Uiso 1 1 calc R . . . .
C47 C 1.1755(2) 0.88347(18) 1.07409(14) 0.0237(4) Uani 1 1 d . . . . .
H47 H 1.1978 0.9194 1.1356 0.028 Uiso 1 1 calc R . . . .
C17 C 0.5325(2) 0.73587(19) 0.03688(14) 0.0238(4) Uani 1 1 d . . . . .
H17 H 0.4318 0.7092 0.0163 0.029 Uiso 1 1 calc R . . . .
C26 C 0.4058(2) 0.54893(19) 0.42379(14) 0.0225(4) Uani 1 1 d . . . . .
H26 H 0.3885 0.4742 0.4069 0.027 Uiso 1 1 calc R . . . .
C22 C 0.4042(3) 0.18684(17) 0.22730(14) 0.0243(4) Uani 1 1 d . . . . .
H22 H 0.3838 0.1122 0.2144 0.029 Uiso 1 1 calc R . . . .
C5 C 0.8154(3) 1.03637(18) 0.47724(14) 0.0236(4) Uani 1 1 d . . . . .
H5 H 0.8419 1.0551 0.5383 0.028 Uiso 1 1 calc R . . . .
C16 C 0.6177(3) 0.76284(19) -0.01611(14) 0.0243(4) Uani 1 1 d . . . . .
H16 H 0.5755 0.7551 -0.0728 0.029 Uiso 1 1 calc R . . . .
C19 C 0.4640(2) 0.40496(15) 0.26062(12) 0.0157(4) Uani 1 1 d . . . . .
C33 C 0.2945(2) 0.47989(18) 0.03015(13) 0.0218(4) Uani 1 1 d . . . . .
H33 H 0.3069 0.4539 -0.0263 0.026 Uiso 1 1 calc R . . . .
C23 C 0.5450(3) 0.26469(17) 0.25425(14) 0.0218(4) Uani 1 1 d . . . . .
H23 H 0.6208 0.2433 0.2606 0.026 Uiso 1 1 calc R . . . .
C36 C 0.2543(2) 0.55178(19) 0.19475(14) 0.0222(4) Uani 1 1 d . . . . .
H36 H 0.2397 0.5753 0.2508 0.027 Uiso 1 1 calc R . . . .
C46 C 1.1409(3) 0.93252(18) 1.02005(14) 0.0249(4) Uani 1 1 d . . . . .
H46 H 1.1395 1.0019 1.0449 0.030 Uiso 1 1 calc R . . . .
C20 C 0.3227(2) 0.32677(17) 0.23457(13) 0.0209(4) Uani 1 1 d . . . . .
H20 H 0.2466 0.3476 0.2273 0.025 Uiso 1 1 calc R . . . .
C21 C 0.2931(3) 0.21783(18) 0.21920(14) 0.0251(5) Uani 1 1 d . . . . .
H21 H 0.1970 0.1650 0.2032 0.030 Uiso 1 1 calc R . . . .
C3 C 0.7279(3) 1.07165(18) 0.35574(15) 0.0246(4) Uani 1 1 d . . . . .
H3 H 0.6938 1.1145 0.3336 0.029 Uiso 1 1 calc R . . . .
C48 C 1.1774(3) 0.78219(19) 1.03788(14) 0.0248(4) Uani 1 1 d . . . . .
H48 H 1.2011 0.7488 1.0747 0.030 Uiso 1 1 calc R . . . .
C15 C 0.7643(3) 0.8010(2) 0.01400(14) 0.0259(5) Uani 1 1 d . . . . .
H15 H 0.8226 0.8180 -0.0227 0.031 Uiso 1 1 calc R . . . .
C10 C 1.3106(2) 0.96181(19) 0.32135(14) 0.0239(4) Uani 1 1 d . . . . .
H10 H 1.4119 0.9938 0.3355 0.029 Uiso 1 1 calc R . . . .
C11 C 1.2375(2) 1.02751(18) 0.33028(14) 0.0222(4) Uani 1 1 d . . . . .
H11 H 1.2895 1.1047 0.3509 0.027 Uiso 1 1 calc R . . . .
C29 C 0.4541(3) 0.76794(19) 0.47389(14) 0.0251(5) Uani 1 1 d . . . . .
H29 H 0.4700 0.8424 0.4909 0.030 Uiso 1 1 calc R . . . .
C27 C 0.3799(3) 0.6027(2) 0.50036(15) 0.0295(5) Uani 1 1 d . . . . .
H27 H 0.3458 0.5646 0.5358 0.035 Uiso 1 1 calc R . . . .
C34 C 0.1782(3) 0.5028(2) 0.04013(14) 0.0261(5) Uani 1 1 d . . . . .
H34 H 0.1120 0.4938 -0.0094 0.031 Uiso 1 1 calc R . . . .
C9 C 1.2338(2) 0.84865(19) 0.29156(15) 0.0251(4) Uani 1 1 d . . . . .
H9 H 1.2830 0.8033 0.2843 0.030 Uiso 1 1 calc R . . . .
C35 C 0.1578(3) 0.5388(2) 0.12224(15) 0.0274(5) Uani 1 1 d . . . . .
H35 H 0.0781 0.5546 0.1288 0.033 Uiso 1 1 calc R . . . .
C28 C 0.4038(3) 0.7112(2) 0.52502(15) 0.0296(5) Uani 1 1 d . . . . .
H28 H 0.3856 0.7471 0.5772 0.036 Uiso 1 1 calc R . . . .
C2S C 0.5000 0.0000 0.0000 0.0645(16) Uani 1 2 d S T P . .
C1S C 0.5421(5) 0.0156(4) 0.0809(4) 0.0302(10) Uani 0.5 1 d . . . . .
N1S N 0.5762(6) 0.0403(4) 0.1548(3) 0.0401(11) Uani 0.5 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cl1 2.4062(5) . ?
Cu1 P1 2.2568(5) . ?
Cu1 P2 2.2642(6) . ?
Cu1 N1 2.1046(16) . ?
P1 C1 1.8331(19) . ?
P1 C13 1.823(2) . ?
P1 C7 1.836(2) . ?
P2 C31 1.8250(19) . ?
P2 C25 1.825(2) . ?
P2 C19 1.831(2) . ?
N2 C42 1.363(2) . ?
N2 C43 1.334(2) . ?
N1 C41 1.355(2) . ?
N1 C37 1.347(3) . ?
N3 N4 1.357(2) . ?
N3 C42 1.323(3) . ?
N4 H4 0.8800 . ?
N4 C43 1.353(3) . ?
C42 C39 1.468(3) . ?
C1 C6 1.394(3) . ?
C1 C2 1.393(3) . ?
C32 H32 0.9500 . ?
C32 C31 1.398(3) . ?
C32 C33 1.388(3) . ?
C24 H24 0.9500 . ?
C24 C19 1.396(3) . ?
C24 C23 1.392(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.397(3) . ?
C38 C37 1.388(3) . ?
C40 H40 0.9500 . ?
C40 C39 1.396(3) . ?
C40 C41 1.382(3) . ?
C8 H8 0.9500 . ?
C8 C7 1.400(3) . ?
C8 C9 1.387(3) . ?
C31 C36 1.392(3) . ?
C44 C43 1.465(3) . ?
C44 C45 1.396(3) . ?
C44 C49 1.400(3) . ?
C41 H41 0.9500 . ?
C18 H18 0.9500 . ?
C18 C13 1.396(3) . ?
C18 C17 1.391(3) . ?
C13 C14 1.393(3) . ?
C25 C30 1.400(3) . ?
C25 C26 1.396(3) . ?
C7 C12 1.408(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.391(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.390(3) . ?
C37 H37 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.386(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.401(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.389(3) . ?
C49 H49 0.9500 . ?
C49 C48 1.393(3) . ?
C30 H30 0.9500 . ?
C30 C29 1.391(3) . ?
C4 H4A 0.9500 . ?
C4 C5 1.389(3) . ?
C4 C3 1.379(3) . ?
C47 H47 0.9500 . ?
C47 C46 1.394(3) . ?
C47 C48 1.386(3) . ?
C17 H17 0.9500 . ?
C17 C16 1.387(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.393(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.389(3) . ?
C22 C21 1.388(4) . ?
C5 H5 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.384(3) . ?
C19 C20 1.395(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.385(3) . ?
C23 H23 0.9500 . ?
C36 H36 0.9500 . ?
C36 C35 1.390(3) . ?
C46 H46 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.397(3) . ?
C21 H21 0.9500 . ?
C3 H3 0.9500 . ?
C48 H48 0.9500 . ?
C15 H15 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.392(3) . ?
C10 C9 1.394(3) . ?
C11 H11 0.9500 . ?
C29 H29 0.9500 . ?
C29 C28 1.390(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.382(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.390(3) . ?
C9 H9 0.9500 . ?
C35 H35 0.9500 . ?
C28 H28 0.9500 . ?
C2S C1S 1.294(6) 2_655 ?
C2S C1S 1.294(6) . ?
C1S N1S 1.145(7) . ?

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
P1 Cu1 Cl1 104.320(19) . . ?
P1 Cu1 P2 124.51(2) . . ?
P2 Cu1 Cl1 106.012(19) . . ?
N1 Cu1 Cl1 104.93(5) . . ?
N1 Cu1 P1 112.74(5) . . ?
N1 Cu1 P2 102.73(5) . . ?
C1 P1 Cu1 117.03(7) . . ?
C1 P1 C7 100.90(9) . . ?
C13 P1 Cu1 116.43(6) . . ?
C13 P1 C1 102.62(9) . . ?
C13 P1 C7 104.94(9) . . ?
C7 P1 Cu1 113.01(6) . . ?
C31 P2 Cu1 117.54(7) . . ?
C31 P2 C25 103.69(9) . . ?
C31 P2 C19 101.75(9) . . ?
C25 P2 Cu1 111.51(7) . . ?
C25 P2 C19 105.32(9) . . ?
C19 P2 Cu1 115.57(7) . . ?
C43 N2 C42 102.59(16) . . ?
C41 N1 Cu1 121.84(13) . . ?
C37 N1 Cu1 120.89(13) . . ?
C37 N1 C41 116.70(16) . . ?
C42 N3 N4 102.19(16) . . ?
N3 N4 H4 124.9 . . ?
C43 N4 N3 110.27(16) . . ?
C43 N4 H4 124.9 . . ?
N2 C42 C39 123.22(17) . . ?
N3 C42 N2 115.35(17) . . ?
N3 C42 C39 121.42(17) . . ?
C6 C1 P1 117.24(15) . . ?
C2 C1 P1 123.68(15) . . ?
C2 C1 C6 119.01(18) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C33 C32 C31 120.1(2) . . ?
C19 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C19 120.0(2) . . ?
C39 C38 H38 120.3 . . ?
C37 C38 H38 120.3 . . ?
C37 C38 C39 119.44(18) . . ?
C39 C40 H40 120.3 . . ?
C41 C40 H40 120.3 . . ?
C41 C40 C39 119.34(18) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C9 C8 C7 120.6(2) . . ?
C32 C31 P2 115.99(15) . . ?
C36 C31 P2 124.39(15) . . ?
C36 C31 C32 119.62(18) . . ?
C45 C44 C43 119.51(18) . . ?
C45 C44 C49 119.67(18) . . ?
C49 C44 C43 120.80(18) . . ?
C38 C39 C42 121.90(17) . . ?
C40 C39 C42 120.54(17) . . ?
C40 C39 C38 117.55(17) . . ?
N1 C41 C40 123.58(18) . . ?
N1 C41 H41 118.2 . . ?
C40 C41 H41 118.2 . . ?
N2 C43 N4 109.59(17) . . ?
N2 C43 C44 126.05(18) . . ?
N4 C43 C44 124.35(18) . . ?
C13 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C13 120.7(2) . . ?
C18 C13 P1 118.45(15) . . ?
C14 C13 P1 122.89(16) . . ?
C14 C13 C18 118.66(18) . . ?
C30 C25 P2 116.64(15) . . ?
C26 C25 P2 123.89(16) . . ?
C26 C25 C30 119.29(19) . . ?
C8 C7 P1 119.17(15) . . ?
C8 C7 C12 118.70(19) . . ?
C12 C7 P1 122.03(16) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.6(2) . . ?
C15 C14 H14 119.7 . . ?
C1 C6 H6 119.5 . . ?
C5 C6 C1 121.1(2) . . ?
C5 C6 H6 119.5 . . ?
N1 C37 C38 123.38(18) . . ?
N1 C37 H37 118.3 . . ?
C38 C37 H37 118.3 . . ?
C7 C12 H12 119.9 . . ?
C11 C12 C7 120.3(2) . . ?
C11 C12 H12 119.9 . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.8(2) . . ?
C3 C2 H2 120.1 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 120.0(2) . . ?
C46 C45 H45 120.0 . . ?
C44 C49 H49 120.1 . . ?
C48 C49 C44 119.9(2) . . ?
C48 C49 H49 120.1 . . ?
C25 C30 H30 119.7 . . ?
C29 C30 C25 120.6(2) . . ?
C29 C30 H30 119.7 . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C3 C4 C5 120.1(2) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 H47 120.1 . . ?
C48 C47 C46 119.9(2) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 C18 120.0(2) . . ?
C16 C17 H17 120.0 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.9(2) . . ?
C27 C26 H26 120.1 . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.2(2) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 C6 119.5(2) . . ?
C4 C5 H5 120.2 . . ?
C17 C16 H16 120.1 . . ?
C15 C16 C17 119.7(2) . . ?
C15 C16 H16 120.1 . . ?
C24 C19 P2 118.33(15) . . ?
C20 C19 P2 121.91(16) . . ?
C20 C19 C24 119.70(18) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 119.92(19) . . ?
C34 C33 H33 120.0 . . ?
C24 C23 H23 119.9 . . ?
C22 C23 C24 120.1(2) . . ?
C22 C23 H23 119.9 . . ?
C31 C36 H36 120.0 . . ?
C35 C36 C31 120.1(2) . . ?
C35 C36 H36 120.0 . . ?
C45 C46 C47 120.3(2) . . ?
C45 C46 H46 119.9 . . ?
C47 C46 H46 119.9 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.0(2) . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 119.9(2) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.6(2) . . ?
C4 C3 H3 119.7 . . ?
C49 C48 H48 119.8 . . ?
C47 C48 C49 120.3(2) . . ?
C47 C48 H48 119.8 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.3(2) . . ?
C16 C15 H15 119.8 . . ?
C11 C10 H10 120.3 . . ?
C11 C10 C9 119.5(2) . . ?
C9 C10 H10 120.3 . . ?
C12 C11 C10 120.5(2) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C30 C29 H29 120.2 . . ?
C28 C29 C30 119.5(2) . . ?
C28 C29 H29 120.2 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.4(2) . . ?
C28 C27 H27 119.8 . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.3(2) . . ?
C35 C34 H34 119.8 . . ?
C8 C9 C10 120.3(2) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C36 C35 C34 119.9(2) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C29 C28 H28 119.8 . . ?
C27 C28 C29 120.4(2) . . ?
C27 C28 H28 119.8 . . ?
C1S C2S C1S 180.0 2_655 . ?
N1S C1S C2S 171.7(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2271721'
loop_
_audit_author_name
_audit_author_address
'Mikhail Kiskin'
;Kurnakov Institute of General and Inorganic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2023-06-22 deposited with the CCDC.	2023-09-22 downloaded from the CCDC.
;
_audit_creation_date             2022-11-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C49 H40 Br Cu N4 P2), 0.25(C4 N2)'
_chemical_formula_sum            'C99 H81.50 Br2 Cu2 N8.50 P4'
_chemical_formula_weight         1801.00
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0522(9)
_cell_length_b                   13.1316(9)
_cell_length_c                   17.1379(13)
_cell_angle_alpha                112.504(2)
_cell_angle_beta                 96.207(3)
_cell_angle_gamma                102.344(3)
_cell_volume                     2194.5(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5245
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.98
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   0.863
_shelx_estimated_absorpt_T_min   0.772
_exptl_absorpt_coefficient_mu    1.520
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6056
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0715 before and 0.0567 after correction.
The Ratio of minimum to maximum transmission is 0.8113.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             923
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_unetI/netI     0.1058
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            27432
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         2.094
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7995
_reflns_number_total             13295
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         13295
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.1127
_refine_ls_R_factor_gt           0.0553
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0359P)²+0.4724P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1276
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 C1S-N1S
 1.2 with sigma of 0.01
 C1S-C2S
 1.4 with sigma of 0.01
 N1S-C2S
 2.6 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(N1S) \\sim Ueq, Uanis(C1S) \\sim Ueq, Uanis(C2S) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: C1S(0.25) N1S(0.25) C2S(0.25)
5.a Aromatic/amide H refined with riding coordinates:
 N3(H3), C2(H2), C3(H3A), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10),
 C11(H11), C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20),
  C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28),
 C29(H29), C30(H30), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37),
  C38(H38), C40(H40), C41(H41), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Br1 Br 0.93401(3) 0.36338(3) 0.72336(2) 0.02859(9) Uani 1 1 d . . . . .
Cu1 Cu 0.75931(4) 0.45914(3) 0.72454(3) 0.02296(10) Uani 1 1 d . . . . .
P1 P 0.68789(8) 0.48108(7) 0.84728(6) 0.02404(18) Uani 1 1 d . . . . .
P2 P 0.81527(8) 0.59985(7) 0.67989(6) 0.02346(18) Uani 1 1 d . . . . .
N1 N 0.6094(2) 0.3349(2) 0.62664(17) 0.0237(6) Uani 1 1 d . . . . .
N2 N 0.1644(3) 0.1028(2) 0.45333(17) 0.0249(6) Uani 1 1 d . . . . .
N3 N 0.1491(3) -0.0758(2) 0.37057(18) 0.0283(6) Uani 1 1 d . . . . .
H3 H 0.1143 -0.1480 0.3344 0.034 Uiso 1 1 calc R . . . .
N4 N 0.2754(3) -0.0275(2) 0.40303(18) 0.0277(6) Uani 1 1 d . . . . .
C1 C 0.7838(3) 0.5950(3) 0.9492(2) 0.0272(7) Uani 1 1 d . . . . .
C2 C 0.7412(4) 0.6826(3) 1.0043(2) 0.0376(9) Uani 1 1 d . . . . .
H2 H 0.6561 0.6839 0.9909 0.045 Uiso 1 1 calc R . . . .
C3 C 0.8229(4) 0.7682(3) 1.0789(3) 0.0494(11) Uani 1 1 d . . . . .
H3A H 0.7936 0.8283 1.1160 0.059 Uiso 1 1 calc R . . . .
C4 C 0.9457(4) 0.7665(3) 1.0995(3) 0.0492(11) Uani 1 1 d . . . . .
H4 H 1.0005 0.8250 1.1510 0.059 Uiso 1 1 calc R . . . .
C5 C 0.9903(4) 0.6808(4) 1.0461(3) 0.0470(10) Uani 1 1 d . . . . .
H5 H 1.0754 0.6799 1.0605 0.056 Uiso 1 1 calc R . . . .
C6 C 0.9096(4) 0.5956(3) 0.9710(2) 0.0380(9) Uani 1 1 d . . . . .
H6 H 0.9403 0.5367 0.9338 0.046 Uiso 1 1 calc R . . . .
C7 C 0.6635(3) 0.3529(3) 0.8686(2) 0.0257(7) Uani 1 1 d . . . . .
C8 C 0.6458(4) 0.3548(3) 0.9483(2) 0.0349(8) Uani 1 1 d . . . . .
H8 H 0.6508 0.4255 0.9947 0.042 Uiso 1 1 calc R . . . .
C9 C 0.6209(4) 0.2547(3) 0.9606(3) 0.0453(10) Uani 1 1 d . . . . .
H9 H 0.6073 0.2566 1.0149 0.054 Uiso 1 1 calc R . . . .
C10 C 0.6159(4) 0.1519(3) 0.8936(3) 0.0452(10) Uani 1 1 d . . . . .
H10 H 0.5984 0.0831 0.9018 0.054 Uiso 1 1 calc R . . . .
C11 C 0.6364(4) 0.1490(3) 0.8147(3) 0.0416(10) Uani 1 1 d . . . . .
H11 H 0.6342 0.0785 0.7690 0.050 Uiso 1 1 calc R . . . .
C12 C 0.6601(3) 0.2495(3) 0.8023(2) 0.0297(8) Uani 1 1 d . . . . .
H12 H 0.6741 0.2473 0.7480 0.036 Uiso 1 1 calc R . . . .
C13 C 0.5312(3) 0.5065(3) 0.8423(2) 0.0249(7) Uani 1 1 d . . . . .
C14 C 0.4247(3) 0.4328(3) 0.8481(2) 0.0298(8) Uani 1 1 d . . . . .
H14 H 0.4342 0.3723 0.8635 0.036 Uiso 1 1 calc R . . . .
C15 C 0.3046(3) 0.4467(3) 0.8315(2) 0.0328(8) Uani 1 1 d . . . . .
H15 H 0.2328 0.3954 0.8352 0.039 Uiso 1 1 calc R . . . .
C16 C 0.2894(3) 0.5348(3) 0.8098(2) 0.0341(8) Uani 1 1 d . . . . .
H16 H 0.2073 0.5438 0.7982 0.041 Uiso 1 1 calc R . . . .
C17 C 0.3942(4) 0.6099(3) 0.8051(2) 0.0350(8) Uani 1 1 d . . . . .
H17 H 0.3843 0.6716 0.7913 0.042 Uiso 1 1 calc R . . . .
C18 C 0.5132(3) 0.5951(3) 0.8205(2) 0.0297(8) Uani 1 1 d . . . . .
H18 H 0.5843 0.6465 0.8162 0.036 Uiso 1 1 calc R . . . .
C19 C 0.9616(3) 0.7114(3) 0.7422(2) 0.0267(7) Uani 1 1 d . . . . .
C20 C 1.0118(4) 0.8041(3) 0.7231(2) 0.0403(9) Uani 1 1 d . . . . .
H20 H 0.9691 0.8109 0.6749 0.048 Uiso 1 1 calc R . . . .
C21 C 1.1227(4) 0.8856(3) 0.7736(3) 0.0490(11) Uani 1 1 d . . . . .
H21 H 1.1552 0.9490 0.7606 0.059 Uiso 1 1 calc R . . . .
C22 C 1.1870(4) 0.8758(4) 0.8430(3) 0.0585(12) Uani 1 1 d . . . . .
H22 H 1.2644 0.9312 0.8770 0.070 Uiso 1 1 calc R . . . .
C23 C 1.1381(4) 0.7850(4) 0.8626(3) 0.0565(12) Uani 1 1 d . . . . .
H23 H 1.1812 0.7786 0.9108 0.068 Uiso 1 1 calc R . . . .
C24 C 1.0264(4) 0.7030(3) 0.8124(2) 0.0381(9) Uani 1 1 d . . . . .
H24 H 0.9938 0.6403 0.8262 0.046 Uiso 1 1 calc R . . . .
C25 C 0.8308(3) 0.5454(3) 0.5669(2) 0.0243(7) Uani 1 1 d . . . . .
C26 C 0.8291(3) 0.6091(3) 0.5178(2) 0.0274(7) Uani 1 1 d . . . . .
H26 H 0.8207 0.6848 0.5431 0.033 Uiso 1 1 calc R . . . .
C27 C 0.8397(3) 0.5623(3) 0.4323(2) 0.0326(8) Uani 1 1 d . . . . .
H27 H 0.8392 0.6062 0.3993 0.039 Uiso 1 1 calc R . . . .
C28 C 0.8511(3) 0.4522(3) 0.3949(2) 0.0345(8) Uani 1 1 d . . . . .
H28 H 0.8576 0.4203 0.3360 0.041 Uiso 1 1 calc R . . . .
C29 C 0.8530(3) 0.3881(3) 0.4426(2) 0.0303(8) Uani 1 1 d . . . . .
H29 H 0.8610 0.3124 0.4166 0.036 Uiso 1 1 calc R . . . .
C30 C 0.8432(3) 0.4340(3) 0.5284(2) 0.0260(7) Uani 1 1 d . . . . .
H30 H 0.8450 0.3899 0.5611 0.031 Uiso 1 1 calc R . . . .
C31 C 0.6982(3) 0.6800(3) 0.6791(2) 0.0275(7) Uani 1 1 d . . . . .
C32 C 0.7094(4) 0.7860(3) 0.7457(3) 0.0420(10) Uani 1 1 d . . . . .
H32 H 0.7839 0.8234 0.7900 0.050 Uiso 1 1 calc R . . . .
C33 C 0.6108(5) 0.8371(4) 0.7471(3) 0.0598(14) Uani 1 1 d . . . . .
H33 H 0.6181 0.9092 0.7929 0.072 Uiso 1 1 calc R . . . .
C34 C 0.5030(5) 0.7838(4) 0.6827(4) 0.0627(15) Uani 1 1 d . . . . .
H34 H 0.4366 0.8195 0.6838 0.075 Uiso 1 1 calc R . . . .
C35 C 0.4912(4) 0.6797(4) 0.6172(3) 0.0502(12) Uani 1 1 d . . . . .
H35 H 0.4167 0.6431 0.5728 0.060 Uiso 1 1 calc R . . . .
C36 C 0.5877(3) 0.6276(3) 0.6153(3) 0.0355(9) Uani 1 1 d . . . . .
H36 H 0.5785 0.5549 0.5698 0.043 Uiso 1 1 calc R . . . .
C37 C 0.4950(3) 0.3537(3) 0.6215(2) 0.0265(7) Uani 1 1 d . . . . .
H37 H 0.4879 0.4266 0.6585 0.032 Uiso 1 1 calc R . . . .
C38 C 0.3876(3) 0.2736(3) 0.5658(2) 0.0261(7) Uani 1 1 d . . . . .
H38 H 0.3083 0.2907 0.5662 0.031 Uiso 1 1 calc R . . . .
C39 C 0.3953(3) 0.1673(3) 0.5089(2) 0.0226(7) Uani 1 1 d . . . . .
C40 C 0.5142(3) 0.1477(3) 0.5117(2) 0.0252(7) Uani 1 1 d . . . . .
H40 H 0.5245 0.0770 0.4732 0.030 Uiso 1 1 calc R . . . .
C41 C 0.6168(3) 0.2324(3) 0.5710(2) 0.0243(7) Uani 1 1 d . . . . .
H41 H 0.6972 0.2175 0.5727 0.029 Uiso 1 1 calc R . . . .
C42 C 0.2790(3) 0.0802(3) 0.4533(2) 0.0234(7) Uani 1 1 d . . . . .
C43 C 0.0843(3) 0.0023(3) 0.4013(2) 0.0239(7) Uani 1 1 d . . . . .
C44 C -0.0535(3) -0.0181(3) 0.3814(2) 0.0249(7) Uani 1 1 d . . . . .
C45 C -0.1033(3) 0.0733(3) 0.4216(2) 0.0282(7) Uani 1 1 d . . . . .
H45 H -0.0484 0.1454 0.4616 0.034 Uiso 1 1 calc R . . . .
C46 C -0.2323(3) 0.0589(3) 0.4035(2) 0.0340(8) Uani 1 1 d . . . . .
H46 H -0.2656 0.1217 0.4302 0.041 Uiso 1 1 calc R . . . .
C47 C -0.3131(3) -0.0461(3) 0.3467(2) 0.0347(8) Uani 1 1 d . . . . .
H47 H -0.4017 -0.0555 0.3342 0.042 Uiso 1 1 calc R . . . .
C48 C -0.2648(3) -0.1375(3) 0.3081(2) 0.0355(8) Uani 1 1 d . . . . .
H48 H -0.3207 -0.2100 0.2697 0.043 Uiso 1 1 calc R . . . .
C49 C -0.1360(3) -0.1243(3) 0.3249(2) 0.0307(8) Uani 1 1 d . . . . .
H49 H -0.1035 -0.1876 0.2980 0.037 Uiso 1 1 calc R . . . .
C1S C 0.8005(19) 0.948(2) 0.9653(16) 0.088(7) Uani 0.25 1 d D U P . .
N1S N 0.6876(19) 0.9258(18) 0.9569(13) 0.111(7) Uani 0.25 1 d D U P . .
C2S C 0.9328(18) 0.970(2) 0.9788(18) 0.101(8) Uani 0.25 1 d D U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Cu1 2.5173(5) . ?
Cu1 P1 2.2635(9) . ?
Cu1 P2 2.2536(9) . ?
Cu1 N1 2.091(3) . ?
P1 C1 1.826(3) . ?
P1 C7 1.827(3) . ?
P1 C13 1.832(3) . ?
P2 C19 1.822(3) . ?
P2 C25 1.832(3) . ?
P2 C31 1.836(3) . ?
N1 C37 1.339(4) . ?
N1 C41 1.345(4) . ?
N2 C42 1.362(4) . ?
N2 C43 1.322(4) . ?
N3 N4 1.358(4) . ?
N3 C43 1.351(4) . ?
N4 C42 1.334(4) . ?
C1 C2 1.390(4) . ?
C1 C6 1.397(5) . ?
C2 C3 1.390(5) . ?
C3 C4 1.372(6) . ?
C4 C5 1.376(6) . ?
C5 C6 1.388(5) . ?
C7 C8 1.392(4) . ?
C7 C12 1.387(4) . ?
C8 C9 1.386(5) . ?
C9 C10 1.383(5) . ?
C10 C11 1.384(5) . ?
C11 C12 1.390(4) . ?
C13 C14 1.394(5) . ?
C13 C18 1.396(4) . ?
C14 C15 1.393(5) . ?
C15 C16 1.379(5) . ?
C16 C17 1.383(5) . ?
C17 C18 1.382(5) . ?
C19 C20 1.396(4) . ?
C19 C24 1.386(5) . ?
C20 C21 1.378(5) . ?
C21 C22 1.383(6) . ?
C22 C23 1.377(6) . ?
C23 C24 1.384(5) . ?
C25 C26 1.396(4) . ?
C25 C30 1.401(4) . ?
C26 C27 1.384(4) . ?
C27 C28 1.380(5) . ?
C28 C29 1.382(5) . ?
C29 C30 1.385(4) . ?
C31 C32 1.391(5) . ?
C31 C36 1.391(5) . ?
C32 C33 1.394(5) . ?
C33 C34 1.377(7) . ?
C34 C35 1.365(6) . ?
C35 C36 1.381(5) . ?
C37 C38 1.370(4) . ?
C38 C39 1.391(4) . ?
C39 C40 1.391(4) . ?
C39 C42 1.463(4) . ?
C40 C41 1.380(4) . ?
C43 C44 1.467(4) . ?
C44 C45 1.396(4) . ?
C44 C49 1.394(4) . ?
C45 C46 1.382(4) . ?
C46 C47 1.380(5) . ?
C47 C48 1.380(5) . ?
C48 C49 1.382(5) . ?
C1S N1S 1.198(8) . ?
C1S C2S 1.404(8) . ?
C2S C2S 1.48(4) 2_777 ?

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
P1 Cu1 Br1 107.22(3) . . ?
P2 Cu1 Br1 109.60(3) . . ?
P2 Cu1 P1 124.66(3) . . ?
N1 Cu1 Br1 104.97(7) . . ?
N1 Cu1 P1 103.84(7) . . ?
N1 Cu1 P2 104.78(7) . . ?
C1 P1 Cu1 118.39(11) . . ?
C1 P1 C7 103.42(15) . . ?
C1 P1 C13 104.66(15) . . ?
C7 P1 Cu1 113.30(10) . . ?
C7 P1 C13 103.24(15) . . ?
C13 P1 Cu1 112.29(10) . . ?
C19 P2 Cu1 115.90(11) . . ?
C19 P2 C25 106.51(15) . . ?
C19 P2 C31 103.75(15) . . ?
C25 P2 Cu1 112.78(11) . . ?
C25 P2 C31 101.61(15) . . ?
C31 P2 Cu1 114.84(10) . . ?
C37 N1 Cu1 118.7(2) . . ?
C37 N1 C41 116.6(3) . . ?
C41 N1 Cu1 124.6(2) . . ?
C43 N2 C42 103.1(3) . . ?
C43 N3 N4 110.7(3) . . ?
C42 N4 N3 101.5(2) . . ?
C2 C1 P1 124.3(3) . . ?
C2 C1 C6 118.4(3) . . ?
C6 C1 P1 117.2(3) . . ?
C1 C2 C3 120.2(4) . . ?
C4 C3 C2 120.4(4) . . ?
C3 C4 C5 120.6(4) . . ?
C4 C5 C6 119.3(4) . . ?
C5 C6 C1 121.1(4) . . ?
C8 C7 P1 122.4(2) . . ?
C12 C7 P1 118.6(2) . . ?
C12 C7 C8 118.9(3) . . ?
C9 C8 C7 120.8(3) . . ?
C10 C9 C8 119.7(3) . . ?
C9 C10 C11 120.2(3) . . ?
C10 C11 C12 119.9(3) . . ?
C7 C12 C11 120.5(3) . . ?
C14 C13 P1 123.1(2) . . ?
C14 C13 C18 117.7(3) . . ?
C18 C13 P1 118.6(2) . . ?
C15 C14 C13 120.8(3) . . ?
C16 C15 C14 120.2(3) . . ?
C15 C16 C17 119.8(3) . . ?
C18 C17 C16 119.9(3) . . ?
C17 C18 C13 121.5(3) . . ?
C20 C19 P2 123.8(3) . . ?
C24 C19 P2 117.6(3) . . ?
C24 C19 C20 118.6(3) . . ?
C21 C20 C19 120.5(4) . . ?
C20 C21 C22 120.4(4) . . ?
C23 C22 C21 119.5(4) . . ?
C22 C23 C24 120.4(4) . . ?
C23 C24 C19 120.6(4) . . ?
C26 C25 P2 123.1(2) . . ?
C26 C25 C30 119.1(3) . . ?
C30 C25 P2 117.8(2) . . ?
C27 C26 C25 120.2(3) . . ?
C28 C27 C26 120.2(3) . . ?
C27 C28 C29 120.3(3) . . ?
C28 C29 C30 120.2(3) . . ?
C29 C30 C25 120.0(3) . . ?
C32 C31 P2 122.0(3) . . ?
C36 C31 P2 119.0(3) . . ?
C36 C31 C32 118.5(3) . . ?
C31 C32 C33 119.8(4) . . ?
C34 C33 C32 120.4(4) . . ?
C35 C34 C33 120.2(4) . . ?
C34 C35 C36 120.0(4) . . ?
C35 C36 C31 121.1(4) . . ?
N1 C37 C38 123.6(3) . . ?
C37 C38 C39 119.7(3) . . ?
C38 C39 C42 119.2(3) . . ?
C40 C39 C38 117.3(3) . . ?
C40 C39 C42 123.4(3) . . ?
C41 C40 C39 119.1(3) . . ?
N1 C41 C40 123.6(3) . . ?
N2 C42 C39 121.4(3) . . ?
N4 C42 N2 115.1(3) . . ?
N4 C42 C39 123.4(3) . . ?
N2 C43 N3 109.6(3) . . ?
N2 C43 C44 123.9(3) . . ?
N3 C43 C44 126.5(3) . . ?
C45 C44 C43 118.0(3) . . ?
C49 C44 C43 122.9(3) . . ?
C49 C44 C45 119.1(3) . . ?
C46 C45 C44 120.1(3) . . ?
C47 C46 C45 120.4(3) . . ?
C48 C47 C46 119.8(3) . . ?
C47 C48 C49 120.5(3) . . ?
C48 C49 C44 120.0(3) . . ?
N1S C1S C2S 176(3) . . ?
C1S C2S C2S 158(3) . 2_777 ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_a_a
_database_code_depnum_ccdc_archive 'CCDC 2271722'
loop_
_audit_author_name
_audit_author_address
'Mikhail Kiskin'
;Kurnakov Institute of General and Inorganic Chemistry of Russian Academy of Sciences
Russia
;
_audit_update_record             
;
2023-06-22 deposited with the CCDC.	2023-09-22 downloaded from the CCDC.
;
_audit_creation_date             2021-01-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H40 Cu I N4 P2'
_chemical_formula_sum            'C49 H40 Cu I N4 P2'
_chemical_formula_weight         937.23
_chemical_melting_point          ?
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.130(3)
_cell_length_b                   13.148(4)
_cell_length_c                   17.218(7)
_cell_angle_alpha                67.595(5)
_cell_angle_beta                 73.923(11)
_cell_angle_gamma                77.448(9)
_cell_volume                     2220.4(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.65
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.881
_shelx_estimated_absorpt_T_min   0.829
_exptl_absorpt_coefficient_mu    1.297
_exptl_absorpt_correction_T_max  0.3813
_exptl_absorpt_correction_T_min  0.2940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1274 before and 0.0553 after correction.
The Ratio of minimum to maximum transmission is 0.7710.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prizm
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15286
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.920
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7628
_reflns_number_total             8624
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.851
_refine_diff_density_min         -0.966
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         8624
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0298
_refine_ls_restrained_S_all      1.035
_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)+(0.0262P)²+1.5540P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0755
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Riding coordinates:
 N9(H9)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C13(H13), C14(H14), C15(H15), C16(H16),
 C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25), C26(H26),
  C27(H27), C28(H28), C29(H29), C31(H31), C32(H32), C33(H33), C34(H34),
 C35(H35), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C43(H43), C44(H44),
  C45(H45), C46(H46), C47(H47), C49(H49), C50(H50), C51(H51), C52(H52), C53(H53)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.76119(3) 0.26299(2) 0.27302(2) 0.01311(8) Uani 1 1 d . . . . .
I1 I 0.94886(2) 0.36093(2) 0.26984(2) 0.01716(6) Uani 1 1 d . . . . .
P1 P 0.69417(6) 0.36339(5) 0.14974(4) 0.01448(14) Uani 1 1 d . . . . .
P2 P 0.81522(6) 0.07733(5) 0.32087(4) 0.01363(14) Uani 1 1 d . . . . .
N1 N 0.6112(2) 0.29262(17) 0.36893(13) 0.0145(4) Uani 1 1 d . . . . .
N8 N 0.2736(2) 0.42457(19) 0.59517(13) 0.0183(5) Uani 1 1 d . . . . .
N9 N 0.1482(2) 0.43853(19) 0.62854(14) 0.0179(5) Uani 1 1 d . . . . .
H9 H 0.1172 0.4835 0.6661 0.022 Uiso 1 1 d R U . . .
N11 N 0.1652(2) 0.34842(18) 0.54157(13) 0.0154(4) Uani 1 1 d . . . . .
C2 C 0.6161(2) 0.3407(2) 0.42456(15) 0.0160(5) Uani 1 1 d . . . . .
H2 H 0.6950 0.3594 0.4226 0.019 Uiso 1 1 calc R U . . .
C3 C 0.5128(2) 0.3639(2) 0.48388(15) 0.0159(5) Uani 1 1 d . . . . .
H3 H 0.5217 0.3957 0.5228 0.019 Uiso 1 1 calc R U . . .
C4 C 0.3952(2) 0.3407(2) 0.48660(15) 0.0148(5) Uani 1 1 d . . . . .
C5 C 0.3900(2) 0.2910(2) 0.42922(16) 0.0165(5) Uani 1 1 d . . . . .
H5 H 0.3119 0.2733 0.4288 0.020 Uiso 1 1 calc R U . . .
C6 C 0.4977(2) 0.2677(2) 0.37347(15) 0.0158(5) Uani 1 1 d . . . . .
H6 H 0.4920 0.2321 0.3361 0.019 Uiso 1 1 calc R U . . .
C7 C 0.2793(2) 0.3696(2) 0.54308(15) 0.0152(5) Uani 1 1 d . . . . .
C10 C 0.0847(2) 0.3944(2) 0.59538(16) 0.0162(5) Uani 1 1 d . . . . .
C12 C -0.0526(2) 0.3966(2) 0.61489(16) 0.0158(5) Uani 1 1 d . . . . .
C13 C -0.1338(3) 0.4426(2) 0.67417(17) 0.0214(6) Uani 1 1 d . . . . .
H13 H -0.1005 0.4751 0.7032 0.026 Uiso 1 1 calc R U . . .
C14 C -0.2623(3) 0.4413(2) 0.69083(17) 0.0228(6) Uani 1 1 d . . . . .
H14 H -0.3171 0.4728 0.7312 0.027 Uiso 1 1 calc R U . . .
C15 C -0.3118(3) 0.3940(2) 0.64877(17) 0.0218(6) Uani 1 1 d . . . . .
H15 H -0.4001 0.3926 0.6606 0.026 Uiso 1 1 calc R U . . .
C16 C -0.2315(3) 0.3487(2) 0.58929(17) 0.0215(6) Uani 1 1 d . . . . .
H16 H -0.2654 0.3166 0.5604 0.026 Uiso 1 1 calc R U . . .
C17 C -0.1025(3) 0.3500(2) 0.57163(16) 0.0186(5) Uani 1 1 d . . . . .
H17 H -0.0482 0.3195 0.5305 0.022 Uiso 1 1 calc R U . . .
C18 C 0.6658(2) 0.5128(2) 0.12981(16) 0.0168(5) Uani 1 1 d . . . . .
C19 C 0.6490(3) 0.5906(2) 0.05015(17) 0.0240(6) Uani 1 1 d . . . . .
H19 H 0.6568 0.5668 0.0031 0.029 Uiso 1 1 calc R U . . .
C20 C 0.6212(3) 0.7024(2) 0.03973(19) 0.0333(8) Uani 1 1 d . . . . .
H20 H 0.6096 0.7548 -0.0145 0.040 Uiso 1 1 calc R U . . .
C21 C 0.6101(3) 0.7386(2) 0.10724(19) 0.0336(8) Uani 1 1 d . . . . .
H21 H 0.5906 0.8154 0.0996 0.040 Uiso 1 1 calc R U . . .
C22 C 0.6277(3) 0.6617(2) 0.18626(18) 0.0278(7) Uani 1 1 d . . . . .
H22 H 0.6204 0.6859 0.2330 0.033 Uiso 1 1 calc R U . . .
C23 C 0.6558(3) 0.5494(2) 0.19722(16) 0.0203(6) Uani 1 1 d . . . . .
H23 H 0.6683 0.4973 0.2514 0.024 Uiso 1 1 calc R U . . .
C24 C 0.7910(3) 0.3524(2) 0.04781(16) 0.0187(6) Uani 1 1 d . . . . .
C25 C 0.9167(3) 0.3707(2) 0.02717(17) 0.0246(6) Uani 1 1 d . . . . .
H25 H 0.9480 0.3896 0.0653 0.030 Uiso 1 1 calc R U . . .
C26 C 0.9967(3) 0.3617(3) -0.04824(19) 0.0310(7) Uani 1 1 d . . . . .
H26 H 1.0816 0.3759 -0.0622 0.037 Uiso 1 1 calc R U . . .
C27 C 0.9522(3) 0.3319(3) -0.10318(18) 0.0335(7) Uani 1 1 d . . . . .
H27 H 1.0069 0.3245 -0.1545 0.040 Uiso 1 1 calc R U . . .
C28 C 0.8284(3) 0.3129(3) -0.08330(18) 0.0321(7) Uani 1 1 d . . . . .
H28 H 0.7981 0.2926 -0.1212 0.039 Uiso 1 1 calc R U . . .
C29 C 0.7480(3) 0.3232(2) -0.00869(17) 0.0241(6) Uani 1 1 d . . . . .
H29 H 0.6628 0.3102 0.0042 0.029 Uiso 1 1 calc R U . . .
C30 C 0.5400(2) 0.3303(2) 0.15573(15) 0.0162(5) Uani 1 1 d . . . . .
C31 C 0.5276(3) 0.2198(2) 0.17401(16) 0.0192(6) Uani 1 1 d . . . . .
H31 H 0.6005 0.1664 0.1752 0.023 Uiso 1 1 calc R U . . .
C32 C 0.4102(3) 0.1869(2) 0.19046(16) 0.0220(6) Uani 1 1 d . . . . .
H32 H 0.4030 0.1114 0.2025 0.026 Uiso 1 1 calc R U . . .
C33 C 0.3036(3) 0.2642(2) 0.18934(16) 0.0227(6) Uani 1 1 d . . . . .
H33 H 0.2230 0.2415 0.2014 0.027 Uiso 1 1 calc R U . . .
C34 C 0.3141(3) 0.3743(2) 0.17071(16) 0.0219(6) Uani 1 1 d . . . . .
H34 H 0.2407 0.4271 0.1699 0.026 Uiso 1 1 calc R U . . .
C35 C 0.4316(3) 0.4079(2) 0.15324(16) 0.0188(6) Uani 1 1 d . . . . .
H35 H 0.4385 0.4838 0.1396 0.023 Uiso 1 1 calc R U . . .
C36 C 0.9623(2) 0.0264(2) 0.25968(16) 0.0168(5) Uani 1 1 d . . . . .
C37 C 1.0136(3) -0.0852(2) 0.28121(18) 0.0265(6) Uani 1 1 d . . . . .
H37 H 0.9703 -0.1392 0.3294 0.032 Uiso 1 1 calc R U . . .
C38 C 1.1267(3) -0.1179(3) 0.23322(19) 0.0349(8) Uani 1 1 d . . . . .
H38 H 1.1606 -0.1940 0.2488 0.042 Uiso 1 1 calc R U . . .
C39 C 1.1907(3) -0.0407(3) 0.1629(2) 0.0354(8) Uani 1 1 d . . . . .
H39 H 1.2686 -0.0634 0.1302 0.043 Uiso 1 1 calc R U . . .
C40 C 1.1404(3) 0.0706(3) 0.14000(19) 0.0325(7) Uani 1 1 d . . . . .
H40 H 1.1838 0.1241 0.0914 0.039 Uiso 1 1 calc R U . . .
C41 C 1.0271(3) 0.1036(2) 0.18801(17) 0.0234(6) Uani 1 1 d . . . . .
H41 H 0.9932 0.1797 0.1719 0.028 Uiso 1 1 calc R U . . .
C42 C 0.8299(2) 0.0222(2) 0.43319(15) 0.0145(5) Uani 1 1 d . . . . .
C43 C 0.8266(2) -0.0900(2) 0.48345(16) 0.0169(5) Uani 1 1 d . . . . .
H43 H 0.8166 -0.1408 0.4593 0.020 Uiso 1 1 calc R U . . .
C44 C 0.8379(3) -0.1274(2) 0.56861(16) 0.0203(6) Uani 1 1 d . . . . .
H44 H 0.8380 -0.2040 0.6020 0.024 Uiso 1 1 calc R U . . .
C45 C 0.8490(2) -0.0527(2) 0.60470(16) 0.0194(6) Uani 1 1 d . . . . .
H45 H 0.8547 -0.0778 0.6633 0.023 Uiso 1 1 calc R U . . .
C46 C 0.8518(2) 0.0583(2) 0.55556(16) 0.0188(6) Uani 1 1 d . . . . .
H46 H 0.8601 0.1091 0.5804 0.023 Uiso 1 1 calc R U . . .
C47 C 0.8424(2) 0.0960(2) 0.46992(16) 0.0160(5) Uani 1 1 d . . . . .
H47 H 0.8446 0.1724 0.4364 0.019 Uiso 1 1 calc R U . . .
C48 C 0.6996(3) -0.0042(2) 0.32350(17) 0.0188(6) Uani 1 1 d . . . . .
C49 C 0.7128(3) -0.0489(2) 0.25941(19) 0.0295(7) Uani 1 1 d . . . . .
H49 H 0.7878 -0.0446 0.2160 0.035 Uiso 1 1 calc R U . . .
C50 C 0.6153(4) -0.0996(3) 0.2597(2) 0.0427(10) Uani 1 1 d . . . . .
H50 H 0.6241 -0.1294 0.2159 0.051 Uiso 1 1 calc R U . . .
C51 C 0.5061(4) -0.1074(3) 0.3226(2) 0.0420(9) Uani 1 1 d . . . . .
H51 H 0.4403 -0.1427 0.3223 0.050 Uiso 1 1 calc R U . . .
C52 C 0.4932(3) -0.0633(3) 0.3858(2) 0.0357(8) Uani 1 1 d . . . . .
H52 H 0.4183 -0.0684 0.4294 0.043 Uiso 1 1 calc R U . . .
C53 C 0.5886(3) -0.0118(2) 0.38625(18) 0.0242(6) Uani 1 1 d . . . . .
H53 H 0.5784 0.0188 0.4299 0.029 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 I1 2.6599(7) . ?
Cu1 P1 2.2623(10) . ?
Cu1 P2 2.2588(10) . ?
Cu1 N1 2.085(2) . ?
P1 C18 1.831(3) . ?
P1 C24 1.828(3) . ?
P1 C30 1.827(3) . ?
P2 C36 1.828(3) . ?
P2 C42 1.830(2) . ?
P2 C48 1.827(3) . ?
N1 C2 1.352(3) . ?
N1 C6 1.347(3) . ?
N8 N9 1.356(3) . ?
N8 C7 1.332(3) . ?
N9 H9 0.9829 . ?
N9 C10 1.347(3) . ?
N11 C7 1.367(3) . ?
N11 C10 1.326(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.376(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(3) . ?
C4 C5 1.395(3) . ?
C4 C7 1.459(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.371(4) . ?
C6 H6 0.9500 . ?
C10 C12 1.468(4) . ?
C12 C13 1.395(4) . ?
C12 C17 1.401(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.397(4) . ?
C18 C23 1.387(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.382(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.387(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.391(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.396(4) . ?
C24 C29 1.395(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.387(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.386(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.378(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.383(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.395(4) . ?
C30 C35 1.399(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.386(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.384(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.382(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.389(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.398(4) . ?
C36 C41 1.394(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.382(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.379(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.392(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.385(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.400(4) . ?
C42 C47 1.392(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.390(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.389(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.382(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.391(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.397(4) . ?
C48 C53 1.391(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.388(4) . ?
C50 H50 0.9500 . ?
C50 C51 1.379(5) . ?
C51 H51 0.9500 . ?
C51 C52 1.379(5) . ?
C52 H52 0.9500 . ?
C52 C53 1.381(4) . ?
C53 H53 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Cu1 I1 105.79(3) . . ?
P2 Cu1 I1 108.93(3) . . ?
P2 Cu1 P1 125.75(3) . . ?
N1 Cu1 I1 106.60(6) . . ?
N1 Cu1 P1 103.88(6) . . ?
N1 Cu1 P2 104.48(6) . . ?
C18 P1 Cu1 113.37(8) . . ?
C18 P1 C24 103.78(12) . . ?
C24 P1 Cu1 119.33(9) . . ?
C30 P1 Cu1 110.64(8) . . ?
C30 P1 C18 103.15(12) . . ?
C30 P1 C24 105.04(12) . . ?
C36 P2 Cu1 115.27(9) . . ?
C36 P2 C42 106.31(12) . . ?
C42 P2 Cu1 112.95(9) . . ?
C48 P2 Cu1 115.21(9) . . ?
C48 P2 C36 104.12(12) . . ?
C48 P2 C42 101.59(11) . . ?
C2 N1 Cu1 125.42(18) . . ?
C6 N1 Cu1 117.89(16) . . ?
C6 N1 C2 116.6(2) . . ?
C7 N8 N9 102.1(2) . . ?
N8 N9 H9 118.6 . . ?
C10 N9 N8 110.5(2) . . ?
C10 N9 H9 130.5 . . ?
C10 N11 C7 103.0(2) . . ?
N1 C2 H2 118.3 . . ?
N1 C2 C3 123.3(2) . . ?
C3 C2 H2 118.3 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.7(2) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 116.9(2) . . ?
C3 C4 C7 123.4(2) . . ?
C5 C4 C7 119.6(2) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0(2) . . ?
C6 C5 H5 120.0 . . ?
N1 C6 C5 123.4(2) . . ?
N1 C6 H6 118.3 . . ?
C5 C6 H6 118.3 . . ?
N8 C7 N11 114.6(2) . . ?
N8 C7 C4 123.8(2) . . ?
N11 C7 C4 121.4(2) . . ?
N9 C10 C12 125.7(2) . . ?
N11 C10 N9 109.7(2) . . ?
N11 C10 C12 124.5(2) . . ?
C13 C12 C10 122.7(2) . . ?
C13 C12 C17 119.5(2) . . ?
C17 C12 C10 117.8(2) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.3(2) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.3(3) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.6(3) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.7(2) . . ?
C17 C16 H16 119.6 . . ?
C12 C17 H17 120.2 . . ?
C16 C17 C12 119.6(3) . . ?
C16 C17 H17 120.2 . . ?
C19 C18 P1 122.3(2) . . ?
C23 C18 P1 118.66(19) . . ?
C23 C18 C19 119.0(2) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0(2) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.9(3) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 120.3 . . ?
C20 C21 C22 119.3(3) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.1(3) . . ?
C23 C22 H22 119.9 . . ?
C18 C23 C22 120.6(2) . . ?
C18 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C25 C24 P1 117.6(2) . . ?
C29 C24 P1 124.0(2) . . ?
C29 C24 C25 118.4(3) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 120.9(3) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.7(3) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 119.9(3) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.5(3) . . ?
C29 C28 H28 119.7 . . ?
C24 C29 H29 119.7 . . ?
C28 C29 C24 120.5(3) . . ?
C28 C29 H29 119.7 . . ?
C31 C30 P1 117.9(2) . . ?
C31 C30 C35 118.7(2) . . ?
C35 C30 P1 122.9(2) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.8(3) . . ?
C32 C31 H31 119.6 . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.8(3) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.2(3) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.2(3) . . ?
C35 C34 H34 119.9 . . ?
C30 C35 H35 119.9 . . ?
C34 C35 C30 120.3(3) . . ?
C34 C35 H35 119.9 . . ?
C37 C36 P2 123.7(2) . . ?
C41 C36 P2 117.9(2) . . ?
C41 C36 C37 118.4(3) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 C36 120.8(3) . . ?
C38 C37 H37 119.6 . . ?
C37 C38 H38 119.8 . . ?
C39 C38 C37 120.4(3) . . ?
C39 C38 H38 119.8 . . ?
C38 C39 H39 120.2 . . ?
C38 C39 C40 119.6(3) . . ?
C40 C39 H39 120.2 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.1(3) . . ?
C41 C40 H40 120.0 . . ?
C36 C41 H41 119.6 . . ?
C40 C41 C36 120.8(3) . . ?
C40 C41 H41 119.6 . . ?
C43 C42 P2 122.68(19) . . ?
C43 C42 C47 119.2(2) . . ?
C47 C42 P2 118.09(19) . . ?
C42 C43 H43 119.8 . . ?
C42 C43 C44 120.3(2) . . ?
C44 C43 H43 119.8 . . ?
C43 C44 H44 120.1 . . ?
C45 C44 C43 119.9(2) . . ?
C45 C44 H44 120.1 . . ?
C44 C45 H45 119.9 . . ?
C46 C45 C44 120.1(2) . . ?
C46 C45 H45 119.9 . . ?
C45 C46 H46 119.8 . . ?
C45 C46 C47 120.3(2) . . ?
C47 C46 H46 119.8 . . ?
C42 C47 H47 119.9 . . ?
C46 C47 C42 120.2(2) . . ?
C46 C47 H47 119.9 . . ?
C49 C48 P2 122.1(2) . . ?
C49 C48 C53 118.9(3) . . ?
C53 C48 P2 118.6(2) . . ?
C48 C49 H49 120.3 . . ?
C48 C49 C50 119.5(3) . . ?
C50 C49 H49 120.3 . . ?
C49 C50 H50 119.4 . . ?
C51 C50 C49 121.2(3) . . ?
C51 C50 H50 119.4 . . ?
C50 C51 H51 120.4 . . ?
C52 C51 C50 119.3(3) . . ?
C52 C51 H51 120.4 . . ?
C51 C52 H52 119.8 . . ?
C53 C52 C51 120.4(3) . . ?
C53 C52 H52 119.8 . . ?
C48 C53 H53 119.6 . . ?
C52 C53 C48 120.7(3) . . ?
C52 C53 H53 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 P1 C18 C19 166.7(2) . . . . ?
Cu1 P1 C18 C23 -15.8(3) . . . . ?
Cu1 P1 C24 C25 -53.6(2) . . . . ?
Cu1 P1 C24 C29 124.1(2) . . . . ?
Cu1 P1 C30 C31 -56.0(2) . . . . ?
Cu1 P1 C30 C35 116.01(19) . . . . ?
Cu1 P2 C36 C37 177.6(2) . . . . ?
Cu1 P2 C36 C41 -1.8(2) . . . . ?
Cu1 P2 C42 C43 161.21(19) . . . . ?
Cu1 P2 C42 C47 -17.5(2) . . . . ?
Cu1 P2 C48 C49 100.4(2) . . . . ?
Cu1 P2 C48 C53 -72.6(2) . . . . ?
Cu1 N1 C2 C3 176.41(18) . . . . ?
Cu1 N1 C6 C5 -174.90(19) . . . . ?
P1 C18 C19 C20 176.6(2) . . . . ?
P1 C18 C23 C22 -176.6(2) . . . . ?
P1 C24 C25 C26 178.7(2) . . . . ?
P1 C24 C29 C28 -177.8(2) . . . . ?
P1 C30 C31 C32 171.58(19) . . . . ?
P1 C30 C35 C34 -170.48(19) . . . . ?
P2 C36 C37 C38 -178.6(2) . . . . ?
P2 C36 C41 C40 178.7(2) . . . . ?
P2 C42 C43 C44 -179.8(2) . . . . ?
P2 C42 C47 C46 178.9(2) . . . . ?
P2 C48 C49 C50 -172.9(2) . . . . ?
P2 C48 C53 C52 173.7(2) . . . . ?
N1 C2 C3 C4 -2.0(4) . . . . ?
N8 N9 C10 N11 1.5(3) . . . . ?
N8 N9 C10 C12 -178.3(2) . . . . ?
N9 N8 C7 N11 0.1(3) . . . . ?
N9 N8 C7 C4 175.7(2) . . . . ?
N9 C10 C12 C13 -2.5(4) . . . . ?
N9 C10 C12 C17 177.6(2) . . . . ?
N11 C10 C12 C13 177.8(2) . . . . ?
N11 C10 C12 C17 -2.1(4) . . . . ?
C2 N1 C6 C5 1.6(4) . . . . ?
C2 C3 C4 C5 1.9(4) . . . . ?
C2 C3 C4 C7 -175.5(2) . . . . ?
C3 C4 C5 C6 -0.2(4) . . . . ?
C3 C4 C7 N8 2.5(4) . . . . ?
C3 C4 C7 N11 177.8(2) . . . . ?
C4 C5 C6 N1 -1.6(4) . . . . ?
C5 C4 C7 N8 -174.8(2) . . . . ?
C5 C4 C7 N11 0.5(4) . . . . ?
C6 N1 C2 C3 0.2(4) . . . . ?
C7 N8 N9 C10 -0.9(3) . . . . ?
C7 N11 C10 N9 -1.3(3) . . . . ?
C7 N11 C10 C12 178.5(2) . . . . ?
C7 C4 C5 C6 177.3(2) . . . . ?
C10 N11 C7 N8 0.7(3) . . . . ?
C10 N11 C7 C4 -175.0(2) . . . . ?
C10 C12 C13 C14 -179.2(2) . . . . ?
C10 C12 C17 C16 178.9(2) . . . . ?
C12 C13 C14 C15 0.0(4) . . . . ?
C13 C12 C17 C16 -1.0(4) . . . . ?
C13 C14 C15 C16 -0.5(4) . . . . ?
C14 C15 C16 C17 0.2(4) . . . . ?
C15 C16 C17 C12 0.6(4) . . . . ?
C17 C12 C13 C14 0.7(4) . . . . ?
C18 P1 C24 C25 73.7(2) . . . . ?
C18 P1 C24 C29 -108.6(2) . . . . ?
C18 P1 C30 C31 -177.57(19) . . . . ?
C18 P1 C30 C35 -5.5(2) . . . . ?
C18 C19 C20 C21 0.3(5) . . . . ?
C19 C18 C23 C22 1.0(4) . . . . ?
C19 C20 C21 C22 0.3(5) . . . . ?
C20 C21 C22 C23 -0.2(5) . . . . ?
C21 C22 C23 C18 -0.5(5) . . . . ?
C23 C18 C19 C20 -0.9(4) . . . . ?
C24 P1 C18 C19 35.8(3) . . . . ?
C24 P1 C18 C23 -146.7(2) . . . . ?
C24 P1 C30 C31 74.0(2) . . . . ?
C24 P1 C30 C35 -114.0(2) . . . . ?
C24 C25 C26 C27 -1.3(5) . . . . ?
C25 C24 C29 C28 -0.1(4) . . . . ?
C25 C26 C27 C28 0.9(5) . . . . ?
C26 C27 C28 C29 -0.1(5) . . . . ?
C27 C28 C29 C24 -0.3(5) . . . . ?
C29 C24 C25 C26 0.9(4) . . . . ?
C30 P1 C18 C19 -73.6(3) . . . . ?
C30 P1 C18 C23 103.9(2) . . . . ?
C30 P1 C24 C25 -178.3(2) . . . . ?
C30 P1 C24 C29 -0.6(3) . . . . ?
C30 C31 C32 C33 -0.4(4) . . . . ?
C31 C30 C35 C34 1.5(4) . . . . ?
C31 C32 C33 C34 0.9(4) . . . . ?
C32 C33 C34 C35 -0.2(4) . . . . ?
C33 C34 C35 C30 -1.0(4) . . . . ?
C35 C30 C31 C32 -0.8(4) . . . . ?
C36 P2 C42 C43 -71.4(2) . . . . ?
C36 P2 C42 C47 109.9(2) . . . . ?
C36 P2 C48 C49 -26.8(3) . . . . ?
C36 P2 C48 C53 160.2(2) . . . . ?
C36 C37 C38 C39 -0.3(5) . . . . ?
C37 C36 C41 C40 -0.8(4) . . . . ?
C37 C38 C39 C40 -0.3(5) . . . . ?
C38 C39 C40 C41 0.4(5) . . . . ?
C39 C40 C41 C36 0.2(4) . . . . ?
C41 C36 C37 C38 0.8(4) . . . . ?
C42 P2 C36 C37 51.6(2) . . . . ?
C42 P2 C36 C41 -127.8(2) . . . . ?
C42 P2 C48 C49 -137.1(2) . . . . ?
C42 P2 C48 C53 49.8(2) . . . . ?
C42 C43 C44 C45 1.8(4) . . . . ?
C43 C42 C47 C46 0.2(4) . . . . ?
C43 C44 C45 C46 -1.5(4) . . . . ?
C44 C45 C46 C47 0.5(4) . . . . ?
C45 C46 C47 C42 0.1(4) . . . . ?
C47 C42 C43 C44 -1.1(4) . . . . ?
C48 P2 C36 C37 -55.2(2) . . . . ?
C48 P2 C36 C41 125.4(2) . . . . ?
C48 P2 C42 C43 37.2(2) . . . . ?
C48 P2 C42 C47 -141.5(2) . . . . ?
C48 C49 C50 C51 -0.5(5) . . . . ?
C49 C48 C53 C52 0.5(4) . . . . ?
C49 C50 C51 C52 0.5(5) . . . . ?
C50 C51 C52 C53 0.1(5) . . . . ?
C51 C52 C53 C48 -0.5(4) . . . . ?
C53 C48 C49 C50 0.0(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.545 0.000 0.000 207.9 43.8 '2 CH4O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
