# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_211020g
_database_code_depnum_ccdc_archive 'CCDC 2174924'
loop_
_audit_author_name
_audit_author_address
'Qiong-Hua Jin'
;Capital Normal University
China
;
_audit_update_record             
;
2022-05-25 deposited with the CCDC.	2022-10-24 downloaded from the CCDC.
;
_audit_creation_date             2021-10-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C45 H36 Cu N6 P2, Cl, 3(C H4 O)'
_chemical_formula_sum            'C48 H48 Cl Cu N6 O3 P2'
_chemical_formula_weight         917.85
_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'
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'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.8638(13)
_cell_length_b                   16.3836(19)
_cell_length_c                   21.892(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.136(4)
_cell_angle_gamma                90
_cell_volume                     4541.9(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5466
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.766
_cell_measurement_theta_min      2.962
_shelx_estimated_absorpt_T_max   0.837
_shelx_estimated_absorpt_T_min   0.779
_exptl_absorpt_coefficient_mu    0.658
_exptl_absorpt_correction_T_max  0.8371
_exptl_absorpt_correction_T_min  0.7787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.28
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_unetI/netI     0.0665
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22613
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.019
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_min         2.033
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4619
_reflns_number_total             8001
_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       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         8001
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0465
_refine_ls_restrained_S_all      0.967
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0615P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1070
_refine_ls_wR_factor_ref         0.1258
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H3' of O3', H3 of O3, H2 of O2, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, H1 of O1
2. Restrained distances
 O1-C46 = O2-C47 = O3-C48 = O3'-C48'
 1.43 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O2 \\sim C47 \\sim O1 \\sim C46 \\sim O3 \\sim C48: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C48) = Uanis(C48')
Uanis(O3) = Uanis(O3')
4. Others
 Sof(O3')=Sof(H3')=Sof(C48')=Sof(H48D)=Sof(H48E)=Sof(H48F)=1-FVAR(1)
 Sof(O3)=Sof(H3)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30),
 C31(H31), C32(H32), C33(H33), C34(H34), C39(H39), C40(H40), C41(H41), C44(H44),
  C45(H45)
5.c Tetrahedral OH refined with riding coordinates:
 O2(H2), O1(H1), O3(H3), O3'(H3')
5.d Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C46(H46A,H46B,H46C), C48(H48A,H48B,H48C), C48'(H48D,H48E,
 H48F)
;
_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 0.27043(3) 0.31213(2) 0.66553(2) 0.05189(15) Uani 1 1 d . . . . .
P1 P 0.22510(7) 0.18416(6) 0.63394(4) 0.0543(2) Uani 1 1 d . . . . .
P2 P 0.38706(6) 0.29767(5) 0.75343(4) 0.0501(2) Uani 1 1 d . . . . .
N1 N 0.3220(2) 0.13247(16) 0.74974(13) 0.0540(7) Uani 1 1 d . . . . .
N2 N 0.2559(3) 0.16806(18) 0.83633(15) 0.0696(9) Uani 1 1 d . . . . .
N3 N 0.15840(19) 0.40342(15) 0.64932(12) 0.0481(7) Uani 1 1 d . . . . .
N4 N 0.3212(2) 0.37181(16) 0.59231(12) 0.0527(7) Uani 1 1 d . . . . .
N5 N 0.0504(2) 0.62746(19) 0.50991(15) 0.0731(9) Uani 1 1 d . . . . .
N6 N 0.2248(3) 0.5950(2) 0.45090(16) 0.0856(10) Uani 1 1 d . . . . .
C1 C 0.3046(3) 0.1081(2) 0.68461(16) 0.0601(9) Uani 1 1 d . . . . .
H1A H 0.268656 0.055887 0.680079 0.072 Uiso 1 1 calc R U . . .
H1B H 0.372350 0.101468 0.671508 0.072 Uiso 1 1 calc R U . . .
C2 C 0.4107(3) 0.18617(19) 0.77022(17) 0.0597(9) Uani 1 1 d . . . . .
H2A H 0.469112 0.168630 0.750807 0.072 Uiso 1 1 calc R U . . .
H2B H 0.432284 0.179522 0.814672 0.072 Uiso 1 1 calc R U . . .
C3 C 0.2457(3) 0.1211(2) 0.78601(16) 0.0536(9) Uani 1 1 d . . . . .
C4 C 0.1667(3) 0.0632(2) 0.77274(17) 0.0616(9) Uani 1 1 d . . . . .
H4 H 0.162177 0.029858 0.737990 0.074 Uiso 1 1 calc R U . . .
C5 C 0.0953(3) 0.0562(3) 0.8119(2) 0.0781(12) Uani 1 1 d . . . . .
H5 H 0.041432 0.017782 0.803765 0.094 Uiso 1 1 calc R U . . .
C6 C 0.1026(4) 0.1054(3) 0.8633(2) 0.0860(13) Uani 1 1 d . . . . .
H6 H 0.053866 0.101887 0.889901 0.103 Uiso 1 1 calc R U . . .
C7 C 0.1843(4) 0.1595(3) 0.8736(2) 0.0824(12) Uani 1 1 d . . . . .
H7 H 0.190685 0.192599 0.908581 0.099 Uiso 1 1 calc R U . . .
C8 C 0.0900(3) 0.1516(2) 0.63458(16) 0.0578(9) Uani 1 1 d . . . . .
C9 C 0.0305(3) 0.1952(2) 0.67006(19) 0.0763(12) Uani 1 1 d . . . . .
H9 H 0.059665 0.240549 0.692264 0.092 Uiso 1 1 calc R U . . .
C10 C -0.0729(4) 0.1720(4) 0.6730(3) 0.110(2) Uani 1 1 d . . . . .
H10 H -0.111769 0.201230 0.697542 0.132 Uiso 1 1 calc R U . . .
C11 C -0.1170(4) 0.1061(4) 0.6396(3) 0.118(2) Uani 1 1 d . . . . .
H11 H -0.186582 0.091377 0.640412 0.142 Uiso 1 1 calc R U . . .
C12 C -0.0579(4) 0.0618(3) 0.6048(2) 0.1028(17) Uani 1 1 d . . . . .
H12 H -0.086985 0.016062 0.583073 0.123 Uiso 1 1 calc R U . . .
C13 C 0.0449(3) 0.0848(3) 0.60181(18) 0.0762(12) Uani 1 1 d . . . . .
H13 H 0.083727 0.054857 0.577542 0.091 Uiso 1 1 calc R U . . .
C14 C 0.2454(3) 0.1579(3) 0.55594(18) 0.0722(11) Uani 1 1 d . . . . .
C15 C 0.2030(3) 0.2119(4) 0.5087(2) 0.1050(17) Uani 1 1 d . . . . .
H15 H 0.166429 0.258137 0.517714 0.126 Uiso 1 1 calc R U . . .
C16 C 0.2162(5) 0.1956(5) 0.4470(3) 0.148(3) Uani 1 1 d . . . . .
H16 H 0.188457 0.231158 0.415131 0.178 Uiso 1 1 calc R U . . .
C17 C 0.2704(7) 0.1268(7) 0.4342(4) 0.178(5) Uani 1 1 d . . . . .
H17 H 0.278291 0.115340 0.393662 0.213 Uiso 1 1 calc R U . . .
C18 C 0.3109(6) 0.0776(5) 0.4794(3) 0.164(4) Uani 1 1 d . . . . .
H18 H 0.346680 0.031262 0.469926 0.197 Uiso 1 1 calc R U . . .
C19 C 0.3023(4) 0.0920(3) 0.5420(2) 0.1134(18) Uani 1 1 d . . . . .
H19 H 0.334713 0.057191 0.573201 0.136 Uiso 1 1 calc R U . . .
C20 C 0.5188(2) 0.3314(2) 0.74515(16) 0.0551(9) Uani 1 1 d . . . . .
C21 C 0.5674(3) 0.3992(2) 0.77501(18) 0.0683(10) Uani 1 1 d . . . . .
H21 H 0.536099 0.426371 0.804419 0.082 Uiso 1 1 calc R U . . .
C22 C 0.6625(3) 0.4271(3) 0.7613(2) 0.0887(13) Uani 1 1 d . . . . .
H22 H 0.694355 0.473187 0.781277 0.106 Uiso 1 1 calc R U . . .
C23 C 0.7093(3) 0.3875(3) 0.7189(3) 0.1041(16) Uani 1 1 d . . . . .
H23 H 0.773373 0.406400 0.710314 0.125 Uiso 1 1 calc R U . . .
C24 C 0.6635(3) 0.3204(3) 0.6889(2) 0.1079(17) Uani 1 1 d . . . . .
H24 H 0.695956 0.293522 0.659896 0.129 Uiso 1 1 calc R U . . .
C25 C 0.5686(3) 0.2924(3) 0.70185(19) 0.0795(12) Uani 1 1 d . . . . .
H25 H 0.537374 0.246579 0.681203 0.095 Uiso 1 1 calc R U . . .
C26 C 0.3653(3) 0.3382(2) 0.82716(15) 0.0538(9) Uani 1 1 d . . . . .
C27 C 0.4409(3) 0.3296(2) 0.88098(18) 0.0728(11) Uani 1 1 d . . . . .
H27 H 0.506736 0.307432 0.878780 0.087 Uiso 1 1 calc R U . . .
C28 C 0.4178(4) 0.3542(3) 0.93759(19) 0.0881(13) Uani 1 1 d . . . . .
H28 H 0.468793 0.348956 0.973208 0.106 Uiso 1 1 calc R U . . .
C29 C 0.3216(4) 0.3859(3) 0.9419(2) 0.0887(13) Uani 1 1 d . . . . .
H29 H 0.306787 0.401023 0.980357 0.106 Uiso 1 1 calc R U . . .
C30 C 0.2458(3) 0.3957(2) 0.8892(2) 0.0794(12) Uani 1 1 d . . . . .
H30 H 0.180142 0.417805 0.891801 0.095 Uiso 1 1 calc R U . . .
C31 C 0.2696(3) 0.3718(2) 0.83249(17) 0.0632(10) Uani 1 1 d . . . . .
H31 H 0.219054 0.378777 0.796900 0.076 Uiso 1 1 calc R U . . .
C32 C 0.0794(3) 0.4207(2) 0.67917(16) 0.0573(9) Uani 1 1 d . . . . .
H32 H 0.071802 0.389006 0.713341 0.069 Uiso 1 1 calc R U . . .
C33 C 0.0082(3) 0.4832(2) 0.66211(17) 0.0608(10) Uani 1 1 d . . . . .
H33 H -0.045924 0.492630 0.684327 0.073 Uiso 1 1 calc R U . . .
C34 C 0.0179(3) 0.5311(2) 0.61243(17) 0.0578(9) Uani 1 1 d . . . . .
H34 H -0.029677 0.573309 0.600339 0.069 Uiso 1 1 calc R U . . .
C35 C 0.1000(2) 0.51594(19) 0.58005(15) 0.0478(8) Uani 1 1 d . . . . .
C36 C 0.1686(2) 0.45232(19) 0.60025(14) 0.0449(8) Uani 1 1 d . . . . .
C37 C 0.2570(2) 0.43386(19) 0.56916(15) 0.0464(8) Uani 1 1 d . . . . .
C38 C 0.2726(3) 0.4801(2) 0.51801(15) 0.0567(9) Uani 1 1 d . . . . .
C39 C 0.3579(3) 0.4590(3) 0.48928(18) 0.0768(11) Uani 1 1 d . . . . .
H39 H 0.370693 0.487830 0.454751 0.092 Uiso 1 1 calc R U . . .
C40 C 0.4214(3) 0.3967(3) 0.5121(2) 0.0850(13) Uani 1 1 d . . . . .
H40 H 0.478733 0.382587 0.493635 0.102 Uiso 1 1 calc R U . . .
C41 C 0.4011(3) 0.3536(2) 0.56318(18) 0.0712(11) Uani 1 1 d . . . . .
H41 H 0.444910 0.310074 0.577797 0.085 Uiso 1 1 calc R U . . .
C42 C 0.1176(3) 0.5649(2) 0.52768(16) 0.0555(9) Uani 1 1 d . . . . .
C43 C 0.2021(3) 0.5479(2) 0.49796(16) 0.0611(9) Uani 1 1 d . . . . .
C44 C 0.0733(4) 0.6717(3) 0.4635(2) 0.0907(14) Uani 1 1 d . . . . .
H44 H 0.029310 0.715291 0.449188 0.109 Uiso 1 1 calc R U . . .
C45 C 0.1590(5) 0.6564(3) 0.4355(2) 0.1030(16) Uani 1 1 d . . . . .
H45 H 0.171181 0.691223 0.403917 0.124 Uiso 1 1 calc R U . . .
Cl1 Cl 0.90608(10) 0.56017(9) 0.82899(8) 0.1282(5) Uani 1 1 d . . . . .
O2 O 0.9954(3) 0.3904(3) 0.8021(2) 0.1655(18) Uani 1 1 d D U . . .
H2 H 0.968016 0.432203 0.812436 0.199 Uiso 1 1 calc R U . . .
C47 C 0.9641(5) 0.3271(4) 0.8321(3) 0.150(2) Uani 1 1 d D U . . .
H47A H 0.998856 0.278617 0.821576 0.225 Uiso 1 1 calc R U . . .
H47B H 0.889027 0.320646 0.820350 0.225 Uiso 1 1 calc R U . . .
H47C H 0.981593 0.336400 0.875987 0.225 Uiso 1 1 calc R U . . .
O1 O 0.8241(3) 0.6125(3) 0.6890(2) 0.190(2) Uani 1 1 d D U . . .
H1 H 0.843467 0.600362 0.725581 0.285 Uiso 1 1 calc R U . . .
C46 C 0.7285(5) 0.6384(4) 0.6810(3) 0.179(3) Uani 1 1 d D U . . .
H46A H 0.726801 0.691221 0.699784 0.268 Uiso 1 1 calc R U . . .
H46B H 0.686059 0.601042 0.699803 0.268 Uiso 1 1 calc R U . . .
H46C H 0.701120 0.642379 0.637369 0.268 Uiso 1 1 calc R U . . .
O3 O 0.0834(7) 0.3038(4) 0.0724(4) 0.203(3) Uani 0.727(8) 1 d D U P A 1
H3 H 0.087463 0.345058 0.093877 0.244 Uiso 0.727(8) 1 calc R U P A 1
O3' O 0.152(2) 0.3606(12) 0.0542(10) 0.203(3) Uani 0.273(8) 1 d D . P A 2
H3' H 0.129972 0.384062 0.082606 0.244 Uiso 0.273(8) 1 calc R U P A 2
C48 C 0.0920(17) 0.3239(13) 0.0149(6) 0.173(5) Uani 0.727(8) 1 d D U P A 1
H48A H 0.090405 0.382282 0.010804 0.260 Uiso 0.727(8) 1 calc R U P A 1
H48B H 0.034290 0.300663 -0.013528 0.260 Uiso 0.727(8) 1 calc R U P A 1
H48C H 0.157508 0.303464 0.005826 0.260 Uiso 0.727(8) 1 calc R U P A 1
C48' C 0.076(5) 0.304(4) 0.026(2) 0.173(5) Uani 0.273(8) 1 d D . P A 2
H48D H 0.074640 0.258193 0.053361 0.260 Uiso 0.273(8) 1 calc R U P A 2
H48E H 0.092827 0.286342 -0.012385 0.260 Uiso 0.273(8) 1 calc R U P A 2
H48F H 0.007320 0.329737 0.019108 0.260 Uiso 0.273(8) 1 calc R U P A 2


_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 P1 2.2522(10) . ?
Cu1 P2 2.2347(9) . ?
Cu1 N3 2.064(2) . ?
Cu1 N4 2.079(3) . ?
P1 C1 1.852(3) . ?
P1 C8 1.820(4) . ?
P1 C14 1.823(4) . ?
P2 C2 1.878(3) . ?
P2 C20 1.822(3) . ?
P2 C26 1.812(3) . ?
N1 C1 1.459(4) . ?
N1 C2 1.448(4) . ?
N1 C3 1.380(4) . ?
N2 C3 1.331(4) . ?
N2 C7 1.341(5) . ?
N3 C32 1.332(4) . ?
N3 C36 1.365(4) . ?
N4 C37 1.351(4) . ?
N4 C41 1.335(4) . ?
N5 C42 1.353(4) . ?
N5 C44 1.322(5) . ?
N6 C43 1.359(4) . ?
N6 C45 1.320(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.383(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.367(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.372(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.363(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.382(5) . ?
C8 C13 1.380(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.395(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.370(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.374(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.387(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.397(6) . ?
C14 C19 1.370(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.418(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.380(11) . ?
C17 H17 0.9300 . ?
C17 C18 1.311(11) . ?
C18 H18 0.9300 . ?
C18 C19 1.413(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.382(5) . ?
C20 C25 1.389(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.388(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.357(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.361(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.379(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.397(5) . ?
C26 C31 1.372(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.384(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.361(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.381(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.387(5) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C32 C33 1.381(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.364(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.394(4) . ?
C35 C36 1.387(4) . ?
C35 C42 1.449(5) . ?
C36 C37 1.456(4) . ?
C37 C38 1.395(4) . ?
C38 C39 1.401(5) . ?
C38 C43 1.452(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.348(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.386(5) . ?
C41 H41 0.9300 . ?
C42 C43 1.390(5) . ?
C44 H44 0.9300 . ?
C44 C45 1.376(6) . ?
C45 H45 0.9300 . ?
O2 H2 0.8200 . ?
O2 C47 1.327(6) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
O1 H1 0.8200 . ?
O1 C46 1.283(6) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
O3 H3 0.8200 . ?
O3 C48 1.323(13) . ?
O3' H3' 0.8200 . ?
O3' C48' 1.40(2) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C48' H48D 0.9600 . ?
C48' H48E 0.9600 . ?
C48' H48F 0.9600 . ?

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 105.31(4) . . ?
N3 Cu1 P1 119.12(7) . . ?
N3 Cu1 P2 124.58(8) . . ?
N3 Cu1 N4 80.28(10) . . ?
N4 Cu1 P1 107.49(8) . . ?
N4 Cu1 P2 117.36(8) . . ?
C1 P1 Cu1 110.87(12) . . ?
C8 P1 Cu1 117.79(13) . . ?
C8 P1 C1 103.06(16) . . ?
C8 P1 C14 103.44(16) . . ?
C14 P1 Cu1 115.78(13) . . ?
C14 P1 C1 104.33(19) . . ?
C2 P2 Cu1 109.43(11) . . ?
C20 P2 Cu1 112.18(11) . . ?
C20 P2 C2 101.13(15) . . ?
C26 P2 Cu1 122.87(12) . . ?
C26 P2 C2 103.13(16) . . ?
C26 P2 C20 105.65(16) . . ?
C2 N1 C1 116.4(3) . . ?
C3 N1 C1 121.6(3) . . ?
C3 N1 C2 120.4(3) . . ?
C3 N2 C7 117.7(4) . . ?
C32 N3 Cu1 129.8(2) . . ?
C32 N3 C36 116.7(3) . . ?
C36 N3 Cu1 113.6(2) . . ?
C37 N4 Cu1 112.9(2) . . ?
C41 N4 Cu1 129.5(2) . . ?
C41 N4 C37 117.4(3) . . ?
C44 N5 C42 114.8(4) . . ?
C45 N6 C43 114.4(4) . . ?
P1 C1 H1A 109.2 . . ?
P1 C1 H1B 109.2 . . ?
N1 C1 P1 112.0(2) . . ?
N1 C1 H1A 109.2 . . ?
N1 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
P2 C2 H2A 108.3 . . ?
P2 C2 H2B 108.3 . . ?
N1 C2 P2 116.0(2) . . ?
N1 C2 H2A 108.3 . . ?
N1 C2 H2B 108.3 . . ?
H2A C2 H2B 107.4 . . ?
N1 C3 C4 122.9(3) . . ?
N2 C3 N1 114.9(3) . . ?
N2 C3 C4 122.2(3) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 C3 118.4(4) . . ?
C5 C4 H4 120.8 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.5(4) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 121.4 . . ?
C7 C6 C5 117.2(4) . . ?
C7 C6 H6 121.4 . . ?
N2 C7 C6 124.0(4) . . ?
N2 C7 H7 118.0 . . ?
C6 C7 H7 118.0 . . ?
C9 C8 P1 118.5(3) . . ?
C13 C8 P1 122.9(3) . . ?
C13 C8 C9 118.6(4) . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.8(5) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0(5) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.6(5) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.5(5) . . ?
C13 C12 H12 119.7 . . ?
C8 C13 C12 120.5(5) . . ?
C8 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C15 C14 P1 116.2(4) . . ?
C19 C14 P1 124.4(4) . . ?
C19 C14 C15 119.3(4) . . ?
C14 C15 H15 120.4 . . ?
C14 C15 C16 119.3(6) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.8(8) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.8(8) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 118.6 . . ?
C17 C18 C19 122.7(9) . . ?
C19 C18 H18 118.6 . . ?
C14 C19 C18 118.9(6) . . ?
C14 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
C21 C20 P2 123.2(3) . . ?
C21 C20 C25 117.9(3) . . ?
C25 C20 P2 118.5(3) . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.3(4) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.3(4) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.7(4) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.6(4) . . ?
C25 C24 H24 120.2 . . ?
C20 C25 H25 119.4 . . ?
C24 C25 C20 121.2(4) . . ?
C24 C25 H25 119.4 . . ?
C27 C26 P2 121.4(3) . . ?
C31 C26 P2 120.3(3) . . ?
C31 C26 C27 118.1(3) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 119.9(4) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 119.5 . . ?
C29 C28 C27 120.9(4) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.3(4) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 120.7 . . ?
C29 C30 C31 118.7(4) . . ?
C31 C30 H30 120.7 . . ?
C26 C31 C30 122.2(4) . . ?
C26 C31 H31 118.9 . . ?
C30 C31 H31 118.9 . . ?
N3 C32 H32 118.2 . . ?
N3 C32 C33 123.5(3) . . ?
C33 C32 H32 118.2 . . ?
C32 C33 H33 120.2 . . ?
C34 C33 C32 119.6(3) . . ?
C34 C33 H33 120.2 . . ?
C33 C34 H34 120.5 . . ?
C33 C34 C35 119.1(3) . . ?
C35 C34 H34 120.5 . . ?
C34 C35 C42 122.8(3) . . ?
C36 C35 C34 117.9(3) . . ?
C36 C35 C42 119.2(3) . . ?
N3 C36 C35 123.2(3) . . ?
N3 C36 C37 115.9(3) . . ?
C35 C36 C37 120.9(3) . . ?
N4 C37 C36 117.2(3) . . ?
N4 C37 C38 123.0(3) . . ?
C38 C37 C36 119.8(3) . . ?
C37 C38 C39 117.5(3) . . ?
C37 C38 C43 119.2(3) . . ?
C39 C38 C43 123.3(3) . . ?
C38 C39 H39 120.3 . . ?
C40 C39 C38 119.5(4) . . ?
C40 C39 H39 120.3 . . ?
C39 C40 H40 120.1 . . ?
C39 C40 C41 119.8(4) . . ?
C41 C40 H40 120.1 . . ?
N4 C41 C40 122.8(4) . . ?
N4 C41 H41 118.6 . . ?
C40 C41 H41 118.6 . . ?
N5 C42 C35 117.8(3) . . ?
N5 C42 C43 122.0(3) . . ?
C43 C42 C35 120.2(3) . . ?
N6 C43 C38 117.2(4) . . ?
N6 C43 C42 122.1(4) . . ?
C42 C43 C38 120.6(3) . . ?
N5 C44 H44 118.4 . . ?
N5 C44 C45 123.1(4) . . ?
C45 C44 H44 118.4 . . ?
N6 C45 C44 123.5(4) . . ?
N6 C45 H45 118.2 . . ?
C44 C45 H45 118.2 . . ?
C47 O2 H2 109.5 . . ?
O2 C47 H47A 109.5 . . ?
O2 C47 H47B 109.5 . . ?
O2 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 O1 H1 109.5 . . ?
O1 C46 H46A 109.5 . . ?
O1 C46 H46B 109.5 . . ?
O1 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 O3 H3 109.5 . . ?
C48' O3' H3' 109.5 . . ?
O3 C48 H48A 109.5 . . ?
O3 C48 H48B 109.5 . . ?
O3 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O3' C48' H48D 109.5 . . ?
O3' C48' H48E 109.5 . . ?
O3' C48' H48F 109.5 . . ?
H48D C48' H48E 109.5 . . ?
H48D C48' H48F 109.5 . . ?
H48E C48' H48F 109.5 . . ?

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 C1 N1 38.9(3) . . . . ?
Cu1 P1 C8 C9 -18.5(3) . . . . ?
Cu1 P1 C8 C13 162.3(3) . . . . ?
Cu1 P1 C14 C15 -51.0(3) . . . . ?
Cu1 P1 C14 C19 126.1(3) . . . . ?
Cu1 P2 C2 N1 -31.6(3) . . . . ?
Cu1 P2 C20 C21 112.3(3) . . . . ?
Cu1 P2 C20 C25 -60.7(3) . . . . ?
Cu1 P2 C26 C27 -178.6(2) . . . . ?
Cu1 P2 C26 C31 7.3(3) . . . . ?
Cu1 N3 C32 C33 -178.4(2) . . . . ?
Cu1 N3 C36 C35 178.1(2) . . . . ?
Cu1 N3 C36 C37 -1.7(3) . . . . ?
Cu1 N4 C37 C36 3.6(3) . . . . ?
Cu1 N4 C37 C38 -176.9(2) . . . . ?
Cu1 N4 C41 C40 175.8(3) . . . . ?
P1 C8 C9 C10 -178.9(3) . . . . ?
P1 C8 C13 C12 178.9(3) . . . . ?
P1 C14 C15 C16 179.7(3) . . . . ?
P1 C14 C19 C18 179.1(4) . . . . ?
P2 C20 C21 C22 -172.6(3) . . . . ?
P2 C20 C25 C24 173.3(3) . . . . ?
P2 C26 C27 C28 -173.7(3) . . . . ?
P2 C26 C31 C30 173.1(3) . . . . ?
N1 C3 C4 C5 179.4(3) . . . . ?
N2 C3 C4 C5 2.0(5) . . . . ?
N3 C32 C33 C34 -0.4(5) . . . . ?
N3 C36 C37 N4 -1.3(4) . . . . ?
N3 C36 C37 C38 179.1(3) . . . . ?
N4 C37 C38 C39 1.3(5) . . . . ?
N4 C37 C38 C43 -177.4(3) . . . . ?
N5 C42 C43 N6 2.6(5) . . . . ?
N5 C42 C43 C38 -179.7(3) . . . . ?
N5 C44 C45 N6 1.9(8) . . . . ?
C1 P1 C8 C9 103.9(3) . . . . ?
C1 P1 C8 C13 -75.3(3) . . . . ?
C1 P1 C14 C15 -173.1(3) . . . . ?
C1 P1 C14 C19 4.0(4) . . . . ?
C1 N1 C2 P2 82.0(3) . . . . ?
C1 N1 C3 N2 -159.1(3) . . . . ?
C1 N1 C3 C4 23.3(5) . . . . ?
C2 P2 C20 C21 -131.2(3) . . . . ?
C2 P2 C20 C25 55.9(3) . . . . ?
C2 P2 C26 C27 57.6(3) . . . . ?
C2 P2 C26 C31 -116.5(3) . . . . ?
C2 N1 C1 P1 -85.3(3) . . . . ?
C2 N1 C3 N2 5.9(4) . . . . ?
C2 N1 C3 C4 -171.7(3) . . . . ?
C3 N1 C1 P1 80.2(3) . . . . ?
C3 N1 C2 P2 -83.7(3) . . . . ?
C3 N2 C7 C6 0.6(6) . . . . ?
C3 C4 C5 C6 -0.2(5) . . . . ?
C4 C5 C6 C7 -1.2(6) . . . . ?
C5 C6 C7 N2 1.0(6) . . . . ?
C7 N2 C3 N1 -179.8(3) . . . . ?
C7 N2 C3 C4 -2.1(5) . . . . ?
C8 P1 C1 N1 -88.1(3) . . . . ?
C8 P1 C14 C15 79.4(3) . . . . ?
C8 P1 C14 C19 -103.5(4) . . . . ?
C8 C9 C10 C11 -1.1(6) . . . . ?
C9 C8 C13 C12 -0.3(5) . . . . ?
C9 C10 C11 C12 1.9(7) . . . . ?
C10 C11 C12 C13 -1.9(8) . . . . ?
C11 C12 C13 C8 1.1(7) . . . . ?
C13 C8 C9 C10 0.3(5) . . . . ?
C14 P1 C1 N1 164.1(2) . . . . ?
C14 P1 C8 C9 -147.7(3) . . . . ?
C14 P1 C8 C13 33.2(3) . . . . ?
C14 C15 C16 C17 0.1(8) . . . . ?
C15 C14 C19 C18 -3.9(7) . . . . ?
C15 C16 C17 C18 -1.1(11) . . . . ?
C16 C17 C18 C19 -0.5(12) . . . . ?
C17 C18 C19 C14 3.0(10) . . . . ?
C19 C14 C15 C16 2.4(6) . . . . ?
C20 P2 C2 N1 -150.2(3) . . . . ?
C20 P2 C26 C27 -48.2(3) . . . . ?
C20 P2 C26 C31 137.7(3) . . . . ?
C20 C21 C22 C23 -0.7(6) . . . . ?
C21 C20 C25 C24 0.0(6) . . . . ?
C21 C22 C23 C24 0.5(8) . . . . ?
C22 C23 C24 C25 -0.1(8) . . . . ?
C23 C24 C25 C20 -0.2(7) . . . . ?
C25 C20 C21 C22 0.4(5) . . . . ?
C26 P2 C2 N1 100.7(3) . . . . ?
C26 P2 C20 C21 -24.0(3) . . . . ?
C26 P2 C20 C25 163.0(3) . . . . ?
C26 C27 C28 C29 0.8(6) . . . . ?
C27 C26 C31 C30 -1.2(5) . . . . ?
C27 C28 C29 C30 -1.4(7) . . . . ?
C28 C29 C30 C31 0.7(6) . . . . ?
C29 C30 C31 C26 0.6(6) . . . . ?
C31 C26 C27 C28 0.5(5) . . . . ?
C32 N3 C36 C35 -1.8(4) . . . . ?
C32 N3 C36 C37 178.5(3) . . . . ?
C32 C33 C34 C35 -0.2(5) . . . . ?
C33 C34 C35 C36 -0.1(5) . . . . ?
C33 C34 C35 C42 -178.5(3) . . . . ?
C34 C35 C36 N3 1.2(4) . . . . ?
C34 C35 C36 C37 -179.1(3) . . . . ?
C34 C35 C42 N5 -0.4(5) . . . . ?
C34 C35 C42 C43 178.7(3) . . . . ?
C35 C36 C37 N4 178.9(3) . . . . ?
C35 C36 C37 C38 -0.6(4) . . . . ?
C35 C42 C43 N6 -176.4(3) . . . . ?
C35 C42 C43 C38 1.3(5) . . . . ?
C36 N3 C32 C33 1.4(5) . . . . ?
C36 C35 C42 N5 -178.7(3) . . . . ?
C36 C35 C42 C43 0.3(5) . . . . ?
C36 C37 C38 C39 -179.1(3) . . . . ?
C36 C37 C38 C43 2.1(5) . . . . ?
C37 N4 C41 C40 1.7(5) . . . . ?
C37 C38 C39 C40 -0.8(6) . . . . ?
C37 C38 C43 N6 175.3(3) . . . . ?
C37 C38 C43 C42 -2.5(5) . . . . ?
C38 C39 C40 C41 0.7(6) . . . . ?
C39 C38 C43 N6 -3.4(5) . . . . ?
C39 C38 C43 C42 178.8(3) . . . . ?
C39 C40 C41 N4 -1.2(7) . . . . ?
C41 N4 C37 C36 178.7(3) . . . . ?
C41 N4 C37 C38 -1.8(5) . . . . ?
C42 N5 C44 C45 -0.5(6) . . . . ?
C42 C35 C36 N3 179.6(3) . . . . ?
C42 C35 C36 C37 -0.6(4) . . . . ?
C43 N6 C45 C44 -0.9(7) . . . . ?
C43 C38 C39 C40 177.9(4) . . . . ?
C44 N5 C42 C35 177.4(3) . . . . ?
C44 N5 C42 C43 -1.6(5) . . . . ?
C45 N6 C43 C38 -178.9(4) . . . . ?
C45 N6 C43 C42 -1.2(6) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
