#------------------------------------------------------------------------------
#$Date: 2025-07-06 19:56:00 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300952 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/87/7718743.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7718743
loop_
_publ_author_name
'Khan, Yaqoot'
'Du, Yunyun'
'Yan, Li'
'Zhang, Niu'
'Zhang, Menglei'
'Ma, Hongwei'
'Li, Hui'
_publ_section_title
;
 Structural diversity of nucleotide coordination polymers of cytidine
 mono-, di-, and tri-phosphates and their selective recognition of
 tryptophan and tyrosine.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9145
_journal_page_last               9159
_journal_paper_doi               10.1039/d5dt00786k
_journal_volume                  54
_journal_year                    2025
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C21 H31 Cu N5 O11 P, C9 H13 N3 O8 P, 3(H2 O)'
_chemical_formula_sum            'C30 H50 Cu N8 O22 P2'
_chemical_formula_weight         1000.26
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2kdfhx
_audit_creation_date             2023-10-20
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-06-25 deposited with the CCDC.	2025-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                107.060(2)
_cell_angle_beta                 92.186(2)
_cell_angle_gamma                106.080(2)
_cell_formula_units_Z            1
_cell_length_a                   7.5466(4)
_cell_length_b                   11.1792(6)
_cell_length_c                   13.3465(7)
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    284.07
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.83
_cell_volume                     1025.54(10)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      284.07
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_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_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27068
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.435
_diffrn_reflns_theta_min         2.833
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.707
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6869
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0838 before and 0.0659 after correction.
The Ratio of minimum to maximum transmission is 0.9211.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_description       block
_exptl_crystal_F_000             521
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details
;
 Flack x determined using 3867 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.007(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         10132
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      6.946
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0292
_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)+(0.0159P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0566
_refine_ls_wR_factor_ref         0.0589
_reflns_Friedel_coverage         0.973
_reflns_Friedel_fraction_full    0.986
_reflns_Friedel_fraction_max     0.967
_reflns_number_gt                8878
_reflns_number_total             10132
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00786k2.cif
_cod_data_source_block           a_a
_cod_depositor_comments
'Adding full bibliography for 7718743--7718747.cif.'
_cod_database_code               7718743
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.843
_shelx_estimated_absorpt_t_min   0.805
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 H2B-H20A
 2.15 with sigma of 0.02
 N4-N7
 2.9 with sigma of 0.02
 Cu1-H2A \\sim Cu1-H2B
 with sigma of 0.02
3.a Free rotating group:
 O2(H2A,H2B), O21(H21A,H21B), O20(H20A,H20B), O22(H22C,H22D)
3.b Rotating group:
 O1(H1A,H1B), O3(H3A,H3B)
3.c Ternary CH refined with riding coordinates:
 C14(H14), C15(H15), C16(H16), C17(H17), C23(H23), C24(H24), C25(H25), C26(H26)
3.d Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C13(H13A,H13B), C22(H22A,H22B)
3.e Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), N4(H4), C4(H4A), C5(H5), C9(H9A), C10(H10), C11(H11),
 C12(H12), C20(H20), C21(H21), C29(H29), C30(H30)
3.f X=CH2 refined with riding coordinates:
 N5(H5A,H5B), N8(H8A,H8B)
3.g Idealised tetrahedral OH refined as rotating group:
 O9(H9), O10(H10A), O12(H12A), O17(H17A), O18(H18)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
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 0.11513(3) 0.95604(3) 0.33925(2) 0.02068(9) Uani 1 1 d D . . . .
P1 P 0.37586(9) 0.74023(6) 0.32057(5) 0.01728(15) Uani 1 1 d . . . . .
O1 O 0.3802(3) 1.05672(19) 0.38078(16) 0.0231(4) Uani 1 1 d . . . . .
H1A H 0.406751 1.117753 0.352799 0.035 Uiso 1 1 d R U . . .
H1B H 0.446411 1.007903 0.353921 0.035 Uiso 1 1 d R U . . .
O2 O -0.1426(3) 0.8425(2) 0.29285(18) 0.0279(5) Uani 1 1 d G . . . .
H2A H -0.237162 0.864905 0.313551 0.042 Uiso 1 1 d DG U . . .
H2B H -0.169800 0.761916 0.288519 0.042 Uiso 1 1 d DG U . . .
O3 O 0.0154(3) 1.1578(2) 0.38438(19) 0.0395(6) Uani 1 1 d . . . . .
H3A H 0.110350 1.224870 0.409493 0.059 Uiso 1 1 d R U . . .
H3B H -0.027418 1.166881 0.328052 0.059 Uiso 1 1 d R U . . .
O4 O 0.1833(3) 0.7504(2) 0.30927(17) 0.0263(5) Uani 1 1 d . . . . .
O5 O 0.4093(3) 0.6908(2) 0.41308(17) 0.0300(5) Uani 1 1 d . . . . .
O6 O 0.5274(2) 0.86454(19) 0.32589(16) 0.0233(4) Uani 1 1 d . . . . .
O7 O 0.4047(3) 0.63414(19) 0.21583(15) 0.0257(4) Uani 1 1 d . . . . .
O8 O 0.3155(3) 0.5774(2) -0.00409(19) 0.0313(5) Uani 1 1 d . . . . .
O9 O 0.4614(3) 0.3345(2) -0.0599(2) 0.0403(6) Uani 1 1 d . . . . .
H9 H 0.555668 0.311341 -0.064278 0.060 Uiso 1 1 calc R U . . .
O10 O 0.7802(3) 0.5560(2) -0.02254(18) 0.0378(6) Uani 1 1 d . . . . .
H10A H 0.752774 0.521251 -0.086621 0.057 Uiso 1 1 calc R U . . .
O11 O 0.5429(3) 0.7424(2) -0.18946(16) 0.0299(5) Uani 1 1 d . . . . .
N1 N 0.1024(3) 0.9702(2) 0.49429(19) 0.0225(5) Uani 1 1 d . . . . .
N2 N 0.1377(3) 0.9594(2) 1.18825(19) 0.0224(5) Uani 1 1 d . . . . .
N3 N 0.5510(3) 0.7581(2) -0.01464(18) 0.0238(5) Uani 1 1 d . . . . .
N4 N 0.6385(3) 0.9446(2) -0.06835(19) 0.0225(5) Uani 1 1 d D . . . .
H4 H 0.653969 0.979147 -0.118297 0.027 Uiso 1 1 calc R U . . .
N5 N 0.7468(4) 1.1534(2) 0.0505(2) 0.0336(6) Uani 1 1 d . . . . .
H5A H 0.764957 1.184054 -0.001564 0.040 Uiso 1 1 calc R U . . .
H5B H 0.773013 1.205953 0.114337 0.040 Uiso 1 1 calc R U . . .
C1 C 0.0130(5) 0.8673(3) 0.5240(3) 0.0324(7) Uani 1 1 d . . . . .
H1 H -0.044300 0.787216 0.472316 0.039 Uiso 1 1 calc R U . . .
C2 C 0.0032(5) 0.8761(4) 0.6286(3) 0.0388(8) Uani 1 1 d . . . . .
H2 H -0.058044 0.801774 0.645931 0.047 Uiso 1 1 calc R U . . .
C3 C 0.0824(4) 0.9927(3) 0.7078(2) 0.0320(8) Uani 1 1 d . . . . .
C4 C 0.1781(5) 1.0994(3) 0.6769(3) 0.0340(8) Uani 1 1 d . . . . .
H4A H 0.237094 1.180222 0.727282 0.041 Uiso 1 1 calc R U . . .
C5 C 0.1843(4) 1.0835(3) 0.5707(2) 0.0287(7) Uani 1 1 d . . . . .
H5 H 0.248844 1.155405 0.551328 0.034 Uiso 1 1 calc R U . . .
C6 C 0.0667(5) 1.0029(4) 0.8223(3) 0.0468(10) Uani 1 1 d . . . . .
H6A H 0.066523 1.091064 0.861076 0.056 Uiso 1 1 calc R U . . .
H6B H -0.050906 0.942636 0.826805 0.056 Uiso 1 1 calc R U . . .
C7 C 0.2223(5) 0.9723(4) 0.8734(3) 0.0337(7) Uani 1 1 d . . . . .
H7A H 0.338520 1.039131 0.877329 0.040 Uiso 1 1 calc R U . . .
H7B H 0.232524 0.888632 0.830114 0.040 Uiso 1 1 calc R U . . .
C8 C 0.1908(4) 0.9666(3) 0.9829(2) 0.0259(7) Uani 1 1 d . . . . .
C9 C 0.2309(5) 1.0805(3) 1.0683(3) 0.0333(7) Uani 1 1 d . . . . .
H9A H 0.276188 1.161810 1.058147 0.040 Uiso 1 1 calc R U . . .
C10 C 0.2040(4) 1.0737(3) 1.1680(2) 0.0287(7) Uani 1 1 d . . . . .
H10 H 0.232735 1.151582 1.224005 0.034 Uiso 1 1 calc R U . . .
C11 C 0.0971(4) 0.8492(3) 1.1062(2) 0.0268(7) Uani 1 1 d . . . . .
H11 H 0.051571 0.769134 1.118374 0.032 Uiso 1 1 calc R U . . .
C12 C 0.1200(4) 0.8492(3) 1.0039(3) 0.0313(7) Uani 1 1 d . . . . .
H12 H 0.087720 0.770112 0.948971 0.038 Uiso 1 1 calc R U . . .
C13 C 0.2563(4) 0.5222(3) 0.1541(3) 0.0315(7) Uani 1 1 d . . . . .
H13A H 0.141820 0.545378 0.152047 0.038 Uiso 1 1 calc R U . . .
H13B H 0.238095 0.452641 0.185775 0.038 Uiso 1 1 calc R U . . .
C14 C 0.3034(4) 0.4758(3) 0.0443(2) 0.0274(6) Uani 1 1 d . . . . .
H14 H 0.202627 0.397554 0.003390 0.033 Uiso 1 1 calc R U . . .
C15 C 0.4877(4) 0.4437(3) 0.0342(2) 0.0263(6) Uani 1 1 d . . . . .
H15 H 0.529002 0.424592 0.096668 0.032 Uiso 1 1 calc R U . . .
C16 C 0.6195(4) 0.5682(3) 0.0239(2) 0.0242(6) Uani 1 1 d . . . . .
H16 H 0.658610 0.632418 0.094772 0.029 Uiso 1 1 calc R U . . .
C17 C 0.4917(4) 0.6146(3) -0.0370(2) 0.0242(6) Uani 1 1 d . . . . .
H17 H 0.484089 0.570982 -0.113007 0.029 Uiso 1 1 calc R U . . .
C18 C 0.5741(4) 0.8099(3) -0.0965(2) 0.0207(6) Uani 1 1 d . . . . .
C19 C 0.6793(4) 1.0266(3) 0.0325(2) 0.0241(6) Uani 1 1 d . . . . .
C20 C 0.6425(4) 0.9694(3) 0.1141(2) 0.0278(7) Uani 1 1 d . . . . .
H20 H 0.661716 1.021825 0.184380 0.033 Uiso 1 1 calc R U . . .
C21 C 0.5795(4) 0.8388(3) 0.0883(2) 0.0267(7) Uani 1 1 d . . . . .
H21 H 0.554203 0.801166 0.141802 0.032 Uiso 1 1 calc R U . . .
P2 P 0.50038(9) 0.40376(7) 0.44189(6) 0.02071(15) Uani 1 1 d . . . . .
O12 O 0.5737(3) 0.5282(2) 0.4091(2) 0.0370(5) Uani 1 1 d . . . . .
H12A H 0.513616 0.578906 0.432236 0.056 Uiso 1 1 calc R U . . .
O13 O 0.3087(3) 0.3885(2) 0.47379(17) 0.0310(5) Uani 1 1 d . . . . .
O14 O 0.5229(3) 0.28686(19) 0.35973(16) 0.0296(5) Uani 1 1 d . . . . .
O15 O 0.6404(3) 0.42524(18) 0.54295(16) 0.0253(4) Uani 1 1 d . . . . .
O16 O 0.7605(3) 0.4375(2) 0.75640(17) 0.0277(5) Uani 1 1 d . . . . .
O17 O 1.1334(3) 0.6426(2) 0.7606(2) 0.0393(6) Uani 1 1 d . . . . .
H17A H 1.230893 0.624333 0.751776 0.059 Uiso 1 1 calc R U . . .
O18 O 1.1840(3) 0.4074(2) 0.66384(17) 0.0317(5) Uani 1 1 d . . . . .
H18 H 1.230845 0.408693 0.609579 0.048 Uiso 1 1 calc R U . . .
O19 O 0.7934(3) 0.2457(2) 0.87755(17) 0.0336(5) Uani 1 1 d . . . . .
N6 N 0.7945(3) 0.2276(2) 0.70351(18) 0.0218(5) Uani 1 1 d . . . . .
N7 N 0.6586(3) 0.0438(2) 0.75906(19) 0.0223(5) Uani 1 1 d D . . . .
N8 N 0.5098(4) -0.1560(3) 0.6358(2) 0.0354(7) Uani 1 1 d . . . . .
H8A H 0.486317 -0.189223 0.686116 0.042 Uiso 1 1 calc R U . . .
H8B H 0.473060 -0.204578 0.571132 0.042 Uiso 1 1 calc R U . . .
C22 C 0.6491(4) 0.5324(3) 0.6362(2) 0.0279(7) Uani 1 1 d . . . . .
H22A H 0.532720 0.515364 0.665737 0.033 Uiso 1 1 calc R U . . .
H22B H 0.668209 0.612650 0.618170 0.033 Uiso 1 1 calc R U . . .
C23 C 0.8058(4) 0.5484(3) 0.7160(2) 0.0227(6) Uani 1 1 d . . . . .
H23 H 0.819271 0.628385 0.775019 0.027 Uiso 1 1 calc R U . . .
C24 C 0.9931(4) 0.5560(3) 0.6771(2) 0.0222(6) Uani 1 1 d . . . . .
H24 H 1.001165 0.584700 0.614300 0.027 Uiso 1 1 calc R U . . .
C25 C 1.0020(4) 0.4150(3) 0.6514(2) 0.0207(6) Uani 1 1 d . . . . .
H25 H 0.939741 0.362234 0.579954 0.025 Uiso 1 1 calc R U . . .
C26 C 0.8940(4) 0.3681(3) 0.7335(2) 0.0204(6) Uani 1 1 d . . . . .
H26 H 0.980249 0.392192 0.797968 0.024 Uiso 1 1 calc R U . . .
C27 C 0.7501(4) 0.1736(3) 0.7841(2) 0.0225(6) Uani 1 1 d . . . . .
C28 C 0.6019(4) -0.0310(3) 0.6576(2) 0.0231(6) Uani 1 1 d . . . . .
C29 C 0.6395(5) 0.0242(3) 0.5753(2) 0.0332(7) Uani 1 1 d . . . . .
H29 H 0.599320 -0.026837 0.505047 0.040 Uiso 1 1 calc R U . . .
C30 C 0.7337(5) 0.1509(3) 0.6006(2) 0.0339(7) Uani 1 1 d . . . . .
H30 H 0.758983 0.188361 0.547005 0.041 Uiso 1 1 calc R U . . .
O20 O -0.1847(3) 0.5874(3) 0.2591(2) 0.0416(6) Uani 1 1 d G . . . .
H20A H -0.068856 0.600145 0.273089 0.062 Uiso 1 1 d DG U . . .
H20B H -0.233557 0.555848 0.305725 0.062 Uiso 1 1 d G U . . .
O21 O 0.0630(3) 0.5061(3) 0.4124(2) 0.0471(6) Uani 1 1 d G . . . .
H21A H 0.130696 0.462563 0.427186 0.071 Uiso 1 1 d G U . . .
H21B H 0.139598 0.579024 0.414699 0.071 Uiso 1 1 d G U . . .
O22 O 0.8282(3) 0.2802(2) 0.26750(19) 0.0366(5) Uani 1 1 d G . . . .
H22C H 0.913056 0.349365 0.303450 0.055 Uiso 1 1 d G U . . .
H22D H 0.731655 0.285309 0.297099 0.055 Uiso 1 1 d G U . . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O3 92.84(8) . . ?
O1 Cu1 O4 91.71(7) . . ?
O1 Cu1 N1 86.99(9) . . ?
O1 Cu1 N2 89.97(9) . 1_554 ?
O2 Cu1 O1 175.21(9) . . ?
O2 Cu1 O3 91.88(8) . . ?
O2 Cu1 O4 83.66(7) . . ?
O2 Cu1 N1 94.21(10) . . ?
O2 Cu1 N2 89.15(10) . 1_554 ?
O4 Cu1 O3 172.70(8) . . ?
N1 Cu1 O3 85.11(9) . . ?
N1 Cu1 O4 89.43(8) . . ?
N1 Cu1 N2 174.97(11) . 1_554 ?
N2 Cu1 O3 91.04(9) 1_554 . ?
N2 Cu1 O4 94.67(9) 1_554 . ?
O4 P1 O5 111.57(12) . . ?
O4 P1 O6 114.02(11) . . ?
O4 P1 O7 109.54(11) . . ?
O5 P1 O7 106.30(11) . . ?
O6 P1 O5 111.72(12) . . ?
O6 P1 O7 103.04(11) . . ?
Cu1 O1 H1A 109.5 . . ?
Cu1 O1 H1B 109.4 . . ?
H1A O1 H1B 104.4 . . ?
Cu1 O2 H2A 124.1 . . ?
Cu1 O2 H2B 119.7 . . ?
H2A O2 H2B 104.5 . . ?
Cu1 O3 H3A 109.3 . . ?
Cu1 O3 H3B 109.5 . . ?
H3A O3 H3B 104.4 . . ?
P1 O4 Cu1 123.57(12) . . ?
C13 O7 P1 122.74(17) . . ?
C17 O8 C14 110.3(2) . . ?
C15 O9 H9 109.5 . . ?
C16 O10 H10A 109.5 . . ?
C1 N1 Cu1 121.8(2) . . ?
C5 N1 Cu1 120.9(2) . . ?
C5 N1 C1 117.3(3) . . ?
C10 N2 Cu1 120.9(2) . 1_556 ?
C11 N2 Cu1 121.9(2) . 1_556 ?
C11 N2 C10 117.2(3) . . ?
C18 N3 C17 120.0(2) . . ?
C21 N3 C17 119.3(2) . . ?
C21 N3 C18 120.7(2) . . ?
C18 N4 H4 117.7 . . ?
C19 N4 H4 117.7 . . ?
C19 N4 C18 124.7(2) . . ?
H5A N5 H5B 120.0 . . ?
C19 N5 H5A 120.0 . . ?
C19 N5 H5B 120.0 . . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 122.2(3) . . ?
C2 C1 H1 118.9 . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 121.1(3) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 C4 116.7(3) . . ?
C2 C3 C6 120.9(3) . . ?
C4 C3 C6 122.4(3) . . ?
C3 C4 H4A 120.4 . . ?
C5 C4 C3 119.2(3) . . ?
C5 C4 H4A 120.4 . . ?
N1 C5 C4 123.4(3) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
C3 C6 H6A 109.0 . . ?
C3 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
C7 C6 C3 112.8(3) . . ?
C7 C6 H6A 109.0 . . ?
C7 C6 H6B 109.0 . . ?
C6 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
C6 C7 C8 111.7(2) . . ?
H7A C7 H7B 107.9 . . ?
C8 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
C9 C8 C7 120.9(3) . . ?
C9 C8 C12 116.6(3) . . ?
C12 C8 C7 122.6(3) . . ?
C8 C9 H9A 119.9 . . ?
C10 C9 C8 120.2(3) . . ?
C10 C9 H9A 119.9 . . ?
N2 C10 C9 123.0(3) . . ?
N2 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
N2 C11 H11 118.6 . . ?
N2 C11 C12 122.8(3) . . ?
C12 C11 H11 118.6 . . ?
C8 C12 H12 119.9 . . ?
C11 C12 C8 120.3(3) . . ?
C11 C12 H12 119.9 . . ?
O7 C13 H13A 109.8 . . ?
O7 C13 H13B 109.8 . . ?
O7 C13 C14 109.3(2) . . ?
H13A C13 H13B 108.3 . . ?
C14 C13 H13A 109.8 . . ?
C14 C13 H13B 109.8 . . ?
O8 C14 C13 108.7(2) . . ?
O8 C14 H14 108.5 . . ?
O8 C14 C15 106.0(2) . . ?
C13 C14 H14 108.5 . . ?
C13 C14 C15 116.4(3) . . ?
C15 C14 H14 108.5 . . ?
O9 C15 C14 107.7(2) . . ?
O9 C15 H15 111.4 . . ?
O9 C15 C16 111.6(2) . . ?
C14 C15 H15 111.4 . . ?
C16 C15 C14 102.9(2) . . ?
C16 C15 H15 111.4 . . ?
O10 C16 C15 116.4(2) . . ?
O10 C16 H16 108.0 . . ?
O10 C16 C17 114.0(2) . . ?
C15 C16 H16 108.0 . . ?
C15 C16 C17 102.0(2) . . ?
C17 C16 H16 108.0 . . ?
O8 C17 N3 108.3(2) . . ?
O8 C17 C16 106.2(2) . . ?
O8 C17 H17 109.7 . . ?
N3 C17 C16 113.1(2) . . ?
N3 C17 H17 109.7 . . ?
C16 C17 H17 109.7 . . ?
O11 C18 N3 123.1(3) . . ?
O11 C18 N4 120.8(3) . . ?
N4 C18 N3 116.1(2) . . ?
N4 C19 C20 117.3(3) . . ?
N5 C19 N4 119.6(3) . . ?
N5 C19 C20 123.1(3) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 C19 118.9(3) . . ?
C21 C20 H20 120.6 . . ?
N3 C21 H21 118.9 . . ?
C20 C21 N3 122.2(3) . . ?
C20 C21 H21 118.9 . . ?
O12 P2 O15 105.19(12) . . ?
O13 P2 O12 112.03(12) . . ?
O13 P2 O15 108.32(12) . . ?
O14 P2 O12 110.37(13) . . ?
O14 P2 O13 115.30(12) . . ?
O14 P2 O15 104.84(11) . . ?
P2 O12 H12A 109.5 . . ?
C22 O15 P2 117.64(16) . . ?
C26 O16 C23 110.1(2) . . ?
C24 O17 H17A 109.5 . . ?
C25 O18 H18 109.5 . . ?
C27 N6 C26 117.8(2) . . ?
C30 N6 C26 122.7(2) . . ?
C30 N6 C27 119.4(2) . . ?
C28 N7 C27 120.7(2) . . ?
H8A N8 H8B 120.0 . . ?
C28 N8 H8A 120.0 . . ?
C28 N8 H8B 120.0 . . ?
O15 C22 H22A 109.7 . . ?
O15 C22 H22B 109.7 . . ?
O15 C22 C23 109.7(2) . . ?
H22A C22 H22B 108.2 . . ?
C23 C22 H22A 109.7 . . ?
C23 C22 H22B 109.7 . . ?
O16 C23 C22 109.3(2) . . ?
O16 C23 H23 108.3 . . ?
O16 C23 C24 106.2(2) . . ?
C22 C23 H23 108.3 . . ?
C22 C23 C24 116.2(3) . . ?
C24 C23 H23 108.3 . . ?
O17 C24 C23 108.4(2) . . ?
O17 C24 H24 111.3 . . ?
O17 C24 C25 110.7(2) . . ?
C23 C24 H24 111.3 . . ?
C23 C24 C25 103.5(2) . . ?
C25 C24 H24 111.3 . . ?
O18 C25 C24 113.4(2) . . ?
O18 C25 H25 110.5 . . ?
O18 C25 C26 109.5(2) . . ?
C24 C25 H25 110.5 . . ?
C26 C25 C24 102.1(2) . . ?
C26 C25 H25 110.5 . . ?
O16 C26 N6 107.7(2) . . ?
O16 C26 C25 106.8(2) . . ?
O16 C26 H26 108.5 . . ?
N6 C26 C25 116.6(2) . . ?
N6 C26 H26 108.5 . . ?
C25 C26 H26 108.5 . . ?
O19 C27 N6 119.3(3) . . ?
O19 C27 N7 121.5(3) . . ?
N7 C27 N6 119.2(2) . . ?
N7 C28 C29 120.4(3) . . ?
N8 C28 N7 119.4(3) . . ?
N8 C28 C29 120.2(3) . . ?
C28 C29 H29 120.8 . . ?
C30 C29 C28 118.4(3) . . ?
C30 C29 H29 120.8 . . ?
N6 C30 H30 119.2 . . ?
C29 C30 N6 121.7(3) . . ?
C29 C30 H30 119.2 . . ?
H20A O20 H20B 104.5 . . ?
H21A O21 H21B 104.5 . . ?
H22C O22 H22D 104.5 . . ?
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 O2 1.964(2) . ?
Cu1 O3 2.489(2) . ?
Cu1 O4 2.417(2) . ?
Cu1 N2 2.039(2) 1_554 ?
P1 O4 1.4942(19) . ?
P1 O5 1.532(2) . ?
P1 O6 1.516(2) . ?
P1 O7 1.6128(19) . ?
O1 Cu1 1.9690(19) . ?
O1 H1A 0.8512 . ?
O1 H1B 0.8522 . ?
O2 H2A 0.8494 . ?
O2 H2B 0.8503 . ?
O3 H3A 0.8511 . ?
O3 H3B 0.8511 . ?
O7 C13 1.431(3) . ?
O8 C14 1.447(4) . ?
O8 C17 1.407(3) . ?
O9 H9 0.8200 . ?
O9 C15 1.433(3) . ?
O10 H10A 0.8200 . ?
O10 C16 1.405(3) . ?
O11 C18 1.222(3) . ?
N1 Cu1 2.037(2) . ?
N1 C1 1.340(4) . ?
N1 C5 1.337(4) . ?
N2 C10 1.348(4) . ?
N2 C11 1.336(4) . ?
N3 C17 1.475(4) . ?
N3 C18 1.375(4) . ?
N3 C21 1.375(4) . ?
N4 H4 0.8600 . ?
N4 C18 1.375(4) . ?
N4 C19 1.354(4) . ?
N5 H5A 0.8600 . ?
N5 H5B 0.8600 . ?
N5 C19 1.311(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.376(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.373(5) . ?
C3 C4 1.396(5) . ?
C3 C6 1.511(5) . ?
C4 H4A 0.9300 . ?
C4 C5 1.379(4) . ?
C5 H5 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.503(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.506(4) . ?
C8 C9 1.386(4) . ?
C8 C12 1.388(4) . ?
C9 H9A 0.9300 . ?
C9 C10 1.374(4) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.382(4) . ?
C12 H12 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.496(4) . ?
C14 H14 0.9800 . ?
C14 C15 1.531(4) . ?
C15 H15 0.9800 . ?
C15 C16 1.517(4) . ?
C16 H16 0.9800 . ?
C16 C17 1.524(4) . ?
C17 H17 0.9800 . ?
C19 C20 1.416(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.336(4) . ?
C21 H21 0.9300 . ?
P2 O12 1.544(2) . ?
P2 O13 1.502(2) . ?
P2 O14 1.495(2) . ?
P2 O15 1.598(2) . ?
O12 H12A 0.8200 . ?
O15 C22 1.437(3) . ?
O16 C23 1.454(4) . ?
O16 C26 1.424(3) . ?
O17 H17A 0.8200 . ?
O17 C24 1.417(3) . ?
O18 H18 0.8200 . ?
O18 C25 1.406(3) . ?
O19 C27 1.243(3) . ?
N6 C26 1.465(4) . ?
N6 C27 1.390(4) . ?
N6 C30 1.370(4) . ?
N7 C27 1.355(4) . ?
N7 C28 1.345(4) . ?
N8 H8A 0.8600 . ?
N8 H8B 0.8600 . ?
N8 C28 1.314(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.497(4) . ?
C23 H23 0.9800 . ?
C23 C24 1.513(4) . ?
C24 H24 0.9800 . ?
C24 C25 1.534(4) . ?
C25 H25 0.9800 . ?
C25 C26 1.519(4) . ?
C26 H26 0.9800 . ?
C28 C29 1.412(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.330(4) . ?
C30 H30 0.9300 . ?
O20 H20A 0.8502 . ?
O20 H20B 0.8497 . ?
O21 H21A 0.8502 . ?
O21 H21B 0.8500 . ?
O22 H22C 0.8498 . ?
O22 H22D 0.8499 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1A O14 0.85 1.82 2.602(3) 151.3 1_565 yes
O1 H1B O6 0.85 1.81 2.617(3) 156.3 . yes
O2 H2A O6 0.85 1.79 2.611(3) 162.0 1_455 yes
O2 H2B O20 0.85 1.84 2.678(3) 166.5 . yes
O3 H3A O13 0.85 1.95 2.794(3) 173.7 1_565 yes
O10 H10A O16 0.82 2.04 2.837(3) 164.1 1_554 yes
N4 H4 N7 0.86 1.97 2.827(3) 172.9 1_564 yes
N5 H5A O19 0.86 1.93 2.788(3) 176.9 1_564 yes
N5 H5B O22 0.86 1.95 2.784(3) 164.1 1_565 yes
O12 H12A O5 0.82 1.72 2.458(3) 148.2 . yes
O18 H18 O13 0.82 1.90 2.710(3) 171.3 1_655 yes
O20 H20A O4 0.85 2.09 2.797(3) 140.5 . yes
O20 H20B O12 0.85 2.07 2.856(3) 154.4 1_455 yes
O21 H21A O13 0.85 1.93 2.776(3) 171.5 . yes
O21 H21B O5 0.85 2.08 2.844(3) 149.8 . yes
O22 H22C O21 0.85 1.94 2.766(4) 165.3 1_655 yes
O22 H22D O14 0.85 1.81 2.663(3) 176.9 . yes
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 N1 C1 C2 -179.8(2) . . . . ?
Cu1 N1 C5 C4 179.1(2) . . . . ?
Cu1 N2 C10 C9 176.5(2) 1_556 . . . ?
Cu1 N2 C11 C12 -176.8(2) 1_556 . . . ?
P1 O7 C13 C14 157.2(2) . . . . ?
O4 P1 O7 C13 -31.3(3) . . . . ?
O5 P1 O4 Cu1 113.42(14) . . . . ?
O5 P1 O7 C13 89.3(2) . . . . ?
O6 P1 O4 Cu1 -14.31(18) . . . . ?
O6 P1 O7 C13 -153.0(2) . . . . ?
O7 P1 O4 Cu1 -129.16(13) . . . . ?
O7 C13 C14 O8 -63.9(3) . . . . ?
O7 C13 C14 C15 55.6(3) . . . . ?
O8 C14 C15 O9 -94.3(3) . . . . ?
O8 C14 C15 C16 23.8(3) . . . . ?
O9 C15 C16 O10 -43.4(3) . . . . ?
O9 C15 C16 C17 81.5(3) . . . . ?
O10 C16 C17 O8 159.5(2) . . . . ?
O10 C16 C17 N3 -81.8(3) . . . . ?
N1 C1 C2 C3 1.3(5) . . . . ?
N2 C11 C12 C8 1.2(5) . . . . ?
N4 C19 C20 C21 3.5(4) . . . . ?
N5 C19 C20 C21 -177.8(3) . . . . ?
C1 N1 C5 C4 -1.1(4) . . . . ?
C1 C2 C3 C4 -2.3(5) . . . . ?
C1 C2 C3 C6 178.3(3) . . . . ?
C2 C3 C4 C5 1.6(5) . . . . ?
C2 C3 C6 C7 89.3(4) . . . . ?
C3 C4 C5 N1 0.1(5) . . . . ?
C3 C6 C7 C8 -172.9(3) . . . . ?
C4 C3 C6 C7 -90.1(4) . . . . ?
C5 N1 C1 C2 0.4(4) . . . . ?
C6 C3 C4 C5 -179.0(3) . . . . ?
C6 C7 C8 C9 -80.2(4) . . . . ?
C6 C7 C8 C12 99.3(4) . . . . ?
C7 C8 C9 C10 -179.1(3) . . . . ?
C7 C8 C12 C11 178.7(3) . . . . ?
C8 C9 C10 N2 -0.4(5) . . . . ?
C9 C8 C12 C11 -1.7(4) . . . . ?
C10 N2 C11 C12 -0.2(4) . . . . ?
C11 N2 C10 C9 -0.2(4) . . . . ?
C12 C8 C9 C10 1.4(5) . . . . ?
C13 C14 C15 O9 144.8(3) . . . . ?
C13 C14 C15 C16 -97.2(3) . . . . ?
C14 O8 C17 N3 -140.8(2) . . . . ?
C14 O8 C17 C16 -18.9(3) . . . . ?
C14 C15 C16 O10 -158.6(2) . . . . ?
C14 C15 C16 C17 -33.8(3) . . . . ?
C15 C16 C17 O8 33.1(3) . . . . ?
C15 C16 C17 N3 151.8(2) . . . . ?
C17 O8 C14 C13 122.6(3) . . . . ?
C17 O8 C14 C15 -3.2(3) . . . . ?
C17 N3 C18 O11 2.0(4) . . . . ?
C17 N3 C18 N4 -176.9(2) . . . . ?
C17 N3 C21 C20 176.5(3) . . . . ?
C18 N3 C17 O8 -115.4(3) . . . . ?
C18 N3 C17 C16 127.1(3) . . . . ?
C18 N3 C21 C20 -4.7(4) . . . . ?
C18 N4 C19 N5 177.3(3) . . . . ?
C18 N4 C19 C20 -3.9(4) . . . . ?
C19 N4 C18 O11 -178.9(3) . . . . ?
C19 N4 C18 N3 0.0(4) . . . . ?
C19 C20 C21 N3 0.6(5) . . . . ?
C21 N3 C17 O8 63.5(3) . . . . ?
C21 N3 C17 C16 -54.0(3) . . . . ?
C21 N3 C18 O11 -176.8(3) . . . . ?
C21 N3 C18 N4 4.3(4) . . . . ?
P2 O15 C22 C23 -171.9(2) . . . . ?
O12 P2 O15 C22 63.7(2) . . . . ?
O13 P2 O15 C22 -56.2(2) . . . . ?
O14 P2 O15 C22 -179.8(2) . . . . ?
O15 C22 C23 O16 -69.3(3) . . . . ?
O15 C22 C23 C24 50.8(3) . . . . ?
O16 C23 C24 O17 -92.4(3) . . . . ?
O16 C23 C24 C25 25.2(3) . . . . ?
O17 C24 C25 O18 -34.5(3) . . . . ?
O17 C24 C25 C26 83.2(3) . . . . ?
O18 C25 C26 O16 149.9(2) . . . . ?
O18 C25 C26 N6 -89.6(3) . . . . ?
N7 C28 C29 C30 0.8(5) . . . . ?
N8 C28 C29 C30 -179.7(3) . . . . ?
C22 C23 C24 O17 145.7(2) . . . . ?
C22 C23 C24 C25 -96.7(3) . . . . ?
C23 O16 C26 N6 -140.5(2) . . . . ?
C23 O16 C26 C25 -14.5(3) . . . . ?
C23 C24 C25 O18 -150.5(2) . . . . ?
C23 C24 C25 C26 -32.8(3) . . . . ?
C24 C25 C26 O16 29.5(3) . . . . ?
C24 C25 C26 N6 150.0(2) . . . . ?
C26 O16 C23 C22 119.2(2) . . . . ?
C26 O16 C23 C24 -7.0(3) . . . . ?
C26 N6 C27 O19 1.0(4) . . . . ?
C26 N6 C27 N7 -179.8(2) . . . . ?
C26 N6 C30 C29 -178.3(3) . . . . ?
C27 N6 C26 O16 -81.9(3) . . . . ?
C27 N6 C26 C25 158.1(2) . . . . ?
C27 N6 C30 C29 -2.8(5) . . . . ?
C27 N7 C28 N8 -178.5(3) . . . . ?
C27 N7 C28 C29 1.0(4) . . . . ?
C28 N7 C27 O19 175.6(3) . . . . ?
C28 N7 C27 N6 -3.6(4) . . . . ?
C28 C29 C30 N6 0.2(5) . . . . ?
C30 N6 C26 O16 93.7(3) . . . . ?
C30 N6 C26 C25 -26.3(4) . . . . ?
C30 N6 C27 O19 -174.7(3) . . . . ?
C30 N6 C27 N7 4.5(4) . . . . ?
