#------------------------------------------------------------------------------
#$Date: 2019-11-22 21:42:10 +0200 (Fri, 22 Nov 2019) $
#$Revision: 231370 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/65/4516537.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_4516537
loop_
_publ_author_name
'Bulut, Aysun'
'Zorlu, Yunus'
'Kirpi, Erdoğan'
'Çetinkaya, Ahmet'
'Wörle, Michael'
'Beckmann, Jens'
'Yücesan, Gündoğ'
_publ_section_title
;
 Synthesis of Cu(II)-Organophosphonate Framework with Predefined Void
 Spaces
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5665
_journal_paper_doi               10.1021/acs.cgd.5b01319
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety
'C25 H22 P4 O12, C25 H21 P4 O12, 2(Cu N3 H11 O12) , 4.25(H2 O), H3 O'
_chemical_formula_sum            'C80 H76.5 Cu2 N6 O29.25 P8'
_chemical_formula_weight         1964.81
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2015-01-21
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.12 svn.r3133 for OlexSys, GUI svn.r4987)
;
_cell_angle_alpha                90
_cell_angle_beta                 105.5949(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.1943(9)
_cell_length_b                   23.6474(14)
_cell_length_c                   25.3309(15)
_cell_measurement_reflns_used    9778
_cell_measurement_temperature    100(2)
_cell_volume                     8189.5(9)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker SAINT'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker Apex I'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'fixed chi three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            94667
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.876
_diffrn_reflns_theta_min         1.199
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           35.0
_diffrn_source_power             1.575
_diffrn_source_target            Mo
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.766
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6801
_exptl_absorpt_process_details
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0510 before and 0.0463 after correction.
The Ratio of minimum to maximum transmission is 0.9118.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_description       plate
_exptl_crystal_F_000             4042
_exptl_crystal_recrystallization_method 'crystallized from water'
_exptl_crystal_size_max          0.293
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.281
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1187
_refine_ls_number_reflns         23414
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0555P)²+5.5491P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1072
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19415
_reflns_number_total             23414
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cg5b01319_si_002.cif
_cod_data_source_block           gun12o12
_cod_original_formula_sum        'C80 H76.50 Cu2 N6 O29.25 P8'
_cod_database_code               4516537
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups, All O(H,H,H) groups
2. Restrained distances
 O3W-H3WA = O3W-H3WB = O3W-H3WC
 0.96142 with sigma of 0.001
 H3WA-H3WB = H3WA-H3WC = H3WB-H3WC
 1.64893 with sigma of 0.001
3. Others
 Fixed Sof: O2W(0.75) H2WA(0.75) H2WB(0.75) O2WA(0.25) H2WC(0.25) H2WD(0.25)
 H1(0.5) H2(0.5) H5(0.5) H6(0.5) O1W(0.25) H1WA(0.25) H1WB(0.25)
4.a Free rotating group:
 O6W(H6WA,H6WB), O2W(H2WA,H2WB), O2WA(H2WC,H2WD), O5W(H5WA,H5WB), O1W(H1WA,
 H1WB), O4W(H4WA,H4WB)
4.b Aromatic/amide H refined with riding coordinates:
 C3A(H3AA), C4A(H4AA), C6A(H6AB), C7A(H7AB), C9A(H9A), C10A(H10A), C12A(H12B),
 C13A(H13A), C15A(H15A), C16A(H16A), C18A(H18A), C19A(H19A), C21A(H21A),
 C22A(H22A), C24A(H24A), C25A(H25A), C26A(H26A), C27A(H27A), C28A(H28A),
 C29A(H29A), C32A(H32A), C33A(H33A), C34A(H34A), C37A(H37A), C38A(H38A),
 C39A(H39A), C40A(H40A), C3(H3A), C4(H4A), C6(H6A), C7(H7A), C9(H9), C10(H10),
 C12(H12A), C13(H13), C15(H15), C16(H16), C18(H18), C19(H19), C21(H21),
 C22(H22), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C32(H32),
  C33(H33), C34(H34), C37(H37), C38(H38), C39(H39), C40(H40)
4.c Idealised tetrahedral OH refined as rotating group:
 O1A(H1A), O2A(H2A), O6A(H6AA), O7A(H7AA), O11A(H11A), O1(H1), O2(H2), O3(H3),
 O4(H4), O5(H5), O6(H6), O7(H7), O12(H12)
;
_shelx_shelxl_version_number     2014/7
_olex2_exptl_crystal_mounting_method tip-mounted
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1A Cu 0.42241(2) 0.51370(2) 0.54930(2) 0.02021(6) Uani 1 1 d . . . .
P1A P 1.16314(3) 0.29346(2) 0.93364(2) 0.01101(9) Uani 1 1 d . . . .
P2A P 0.97588(3) 0.21806(2) 0.52107(2) 0.01277(9) Uani 1 1 d . . . .
P3A P 0.52078(3) 0.44304(2) 0.65102(2) 0.01092(9) Uani 1 1 d . . . .
P4A P 0.64107(3) 0.06653(2) 0.82932(2) 0.01180(9) Uani 1 1 d . . . .
O1A O 1.16562(9) 0.23644(6) 0.96541(5) 0.0138(2) Uani 1 1 d . . . .
H1A H 1.1167 0.2346 0.9780 0.021 Uiso 1 1 calc GR . . .
O2A O 1.25871(10) 0.29473(6) 0.91601(6) 0.0184(3) Uani 1 1 d . . . .
H2A H 1.3065 0.2972 0.9439 0.028 Uiso 1 1 calc GR . . .
O3A O 1.14489(10) 0.34262(6) 0.96643(5) 0.0146(3) Uani 1 1 d . . . .
O4A O 1.01961(10) 0.27213(6) 0.50629(6) 0.0185(3) Uani 1 1 d . . . .
O5A O 0.89876(10) 0.19127(6) 0.47567(5) 0.0181(3) Uani 1 1 d . . . .
O6A O 1.06156(10) 0.17373(6) 0.54391(5) 0.0167(3) Uani 1 1 d . . . .
H6AA H 1.0904 0.1670 0.5196 0.025 Uiso 1 1 calc GR . . .
O6W O 0.83737(12) 0.08308(7) 0.45982(7) 0.0272(3) Uani 1 1 d . . . .
H6WA H 0.8692 0.1139 0.4648 0.041 Uiso 1 1 d G . . .
H6WB H 0.7766 0.0899 0.4535 0.041 Uiso 1 1 d G . . .
O7A O 0.43163(10) 0.42134(6) 0.67152(6) 0.0167(3) Uani 1 1 d . . . .
H7AA H 0.3919 0.4480 0.6702 0.025 Uiso 1 1 calc GR . . .
O8A O 0.56620(10) 0.49509(5) 0.68110(6) 0.0171(3) Uani 1 1 d . . . .
O9A O 0.48733(10) 0.45020(6) 0.58905(6) 0.0176(3) Uani 1 1 d . . . .
O10A O 0.68924(10) 0.00932(6) 0.82809(6) 0.0175(3) Uani 1 1 d . . . .
O11A O 0.53605(10) 0.06695(6) 0.78893(6) 0.0171(3) Uani 1 1 d . . . .
H11A H 0.4999 0.0447 0.8004 0.026 Uiso 1 1 calc GR . . .
O12A O 0.63593(11) 0.08308(6) 0.88656(6) 0.0200(3) Uani 1 1 d . . . .
N1A N 0.53803(13) 0.56534(7) 0.55578(7) 0.0186(3) Uani 1 1 d . . . .
N2A N 0.36120(12) 0.56998(7) 0.49644(7) 0.0168(3) Uani 1 1 d . . . .
N3A N 0.28956(12) 0.47773(7) 0.51993(7) 0.0183(3) Uani 1 1 d . . . .
C1A C 0.82803(12) 0.25605(7) 0.72561(7) 0.0085(3) Uani 1 1 d . . . .
C2A C 0.91435(12) 0.27143(7) 0.77550(7) 0.0093(3) Uani 1 1 d . . . .
C3A C 0.90666(13) 0.31059(8) 0.81506(7) 0.0138(3) Uani 1 1 d . . . .
H3AA H 0.8482 0.3319 0.8101 0.017 Uiso 1 1 calc R . . .
C4A C 0.98375(13) 0.31896(8) 0.86202(7) 0.0147(3) Uani 1 1 d . . . .
H4AA H 0.9781 0.3468 0.8880 0.018 Uiso 1 1 calc R . . .
C5A C 1.06880(13) 0.28685(7) 0.87102(7) 0.0115(3) Uani 1 1 d . . . .
C6A C 1.07564(13) 0.24624(8) 0.83212(7) 0.0121(3) Uani 1 1 d . . . .
H6AB H 1.1326 0.2234 0.8380 0.014 Uiso 1 1 calc R . . .
C7A C 0.99997(12) 0.23903(8) 0.78511(7) 0.0117(3) Uani 1 1 d . . . .
H7AB H 1.0061 0.2116 0.7588 0.014 Uiso 1 1 calc R . . .
C8A C 0.86471(12) 0.24317(7) 0.67489(7) 0.0088(3) Uani 1 1 d . . . .
C9A C 0.82061(13) 0.20376(8) 0.63498(7) 0.0128(3) Uani 1 1 d . . . .
H9A H 0.7680 0.1814 0.6398 0.015 Uiso 1 1 calc R . . .
C10A C 0.85294(13) 0.19683(8) 0.58788(7) 0.0143(3) Uani 1 1 d . . . .
H10A H 0.8225 0.1695 0.5613 0.017 Uiso 1 1 calc R . . .
C11A C 0.92931(13) 0.22955(8) 0.57952(7) 0.0126(3) Uani 1 1 d . . . .
C12A C 0.97038(13) 0.27102(8) 0.61814(7) 0.0137(3) Uani 1 1 d . . . .
H12B H 1.0208 0.2948 0.6125 0.016 Uiso 1 1 calc R . . .
C13A C 0.93797(13) 0.27765(8) 0.66463(7) 0.0123(3) Uani 1 1 d . . . .
H13A H 0.9662 0.3064 0.6903 0.015 Uiso 1 1 calc R . . .
C14A C 0.75256(12) 0.30374(7) 0.70581(7) 0.0090(3) Uani 1 1 d . . . .
C15A C 0.65634(12) 0.28916(7) 0.67814(7) 0.0100(3) Uani 1 1 d . . . .
H15A H 0.6395 0.2504 0.6720 0.012 Uiso 1 1 calc R . . .
C16A C 0.58508(12) 0.33005(7) 0.65956(7) 0.0107(3) Uani 1 1 d . . . .
H16A H 0.5203 0.3191 0.6408 0.013 Uiso 1 1 calc R . . .
C17A C 0.60838(12) 0.38720(7) 0.66843(7) 0.0105(3) Uani 1 1 d . . . .
C18A C 0.70530(13) 0.40194(7) 0.69289(8) 0.0143(3) Uani 1 1 d . . . .
H18A H 0.7228 0.4408 0.6975 0.017 Uiso 1 1 calc R . . .
C19A C 0.77690(13) 0.36078(7) 0.71065(7) 0.0128(3) Uani 1 1 d . . . .
H19A H 0.8429 0.3718 0.7262 0.015 Uiso 1 1 calc R . . .
C20A C 0.78097(12) 0.20613(7) 0.74849(7) 0.0087(3) Uani 1 1 d . . . .
C21A C 0.71750(13) 0.21876(7) 0.78059(7) 0.0112(3) Uani 1 1 d . . . .
H21A H 0.7015 0.2571 0.7852 0.013 Uiso 1 1 calc R . . .
C22A C 0.67759(13) 0.17679(7) 0.80578(7) 0.0118(3) Uani 1 1 d . . . .
H22A H 0.6337 0.1865 0.8268 0.014 Uiso 1 1 calc R . . .
C23A C 0.70134(13) 0.12021(7) 0.80054(7) 0.0114(3) Uani 1 1 d . . . .
C24A C 0.76652(14) 0.10724(8) 0.77005(8) 0.0150(3) Uani 1 1 d . . . .
H24A H 0.7840 0.0689 0.7665 0.018 Uiso 1 1 calc R . . .
C25A C 0.80658(13) 0.14966(7) 0.74463(7) 0.0137(3) Uani 1 1 d . . . .
H25A H 0.8518 0.1400 0.7244 0.016 Uiso 1 1 calc R . . .
C26A C 0.62849(15) 0.55916(9) 0.58876(9) 0.0224(4) Uani 1 1 d . . . .
H26A H 0.6446 0.5251 0.6091 0.027 Uiso 1 1 calc R . . .
C27A C 0.69955(17) 0.60059(10) 0.59443(9) 0.0264(5) Uani 1 1 d . . . .
H27A H 0.7632 0.5952 0.6182 0.032 Uiso 1 1 calc R . . .
C28A C 0.67558(18) 0.65015(10) 0.56458(10) 0.0296(5) Uani 1 1 d . . . .
H28A H 0.7228 0.6793 0.5677 0.036 Uiso 1 1 calc R . . .
C29A C 0.58240(18) 0.65685(9) 0.53023(9) 0.0253(4) Uani 1 1 d . . . .
H29A H 0.5651 0.6906 0.5095 0.030 Uiso 1 1 calc R . . .
C30A C 0.51455(15) 0.61391(8) 0.52634(8) 0.0187(4) Uani 1 1 d . . . .
C31A C 0.41268(15) 0.61616(8) 0.49192(8) 0.0182(4) Uani 1 1 d . . . .
C32A C 0.36787(17) 0.66042(9) 0.45831(8) 0.0229(4) Uani 1 1 d . . . .
H32A H 0.4034 0.6935 0.4545 0.027 Uiso 1 1 calc R . . .
C33A C 0.26973(18) 0.65487(9) 0.43045(8) 0.0251(5) Uani 1 1 d . . . .
H33A H 0.2377 0.6849 0.4077 0.030 Uiso 1 1 calc R . . .
C34A C 0.21766(17) 0.60658(9) 0.43513(8) 0.0237(4) Uani 1 1 d . . . .
H34A H 0.1509 0.6026 0.4154 0.028 Uiso 1 1 calc R . . .
C35A C 0.26654(15) 0.56384(9) 0.46975(8) 0.0190(4) Uani 1 1 d . . . .
C36A C 0.22500(15) 0.51000(9) 0.48238(8) 0.0203(4) Uani 1 1 d . . . .
C37A C 0.13005(17) 0.49215(11) 0.45893(9) 0.0289(5) Uani 1 1 d . . . .
H37A H 0.0858 0.5154 0.4331 0.035 Uiso 1 1 calc R . . .
C38A C 0.10015(18) 0.43989(12) 0.47361(10) 0.0344(6) Uani 1 1 d . . . .
H38A H 0.0352 0.4270 0.4580 0.041 Uiso 1 1 calc R . . .
C39A C 0.16605(17) 0.40684(11) 0.51123(9) 0.0287(5) Uani 1 1 d . . . .
H39A H 0.1474 0.3709 0.5217 0.034 Uiso 1 1 calc R . . .
C40A C 0.26025(16) 0.42742(9) 0.53339(8) 0.0215(4) Uani 1 1 d . . . .
H40A H 0.3056 0.4047 0.5592 0.026 Uiso 1 1 calc R . . .
O2W O 0.89757(19) 0.32536(13) 0.41680(12) 0.0431(7) Uani 0.75 1 d . P A 1
H2WA H 0.9405 0.3064 0.4473 0.065 Uiso 0.75 1 d G P A 1
H2WB H 0.8961 0.3015 0.3861 0.065 Uiso 0.75 1 d G P A 1
O2WA O 0.8982(6) 0.3509(3) 0.4538(4) 0.047(2) Uani 0.25 1 d . P B 2
H2WC H 0.9574 0.3357 0.4772 0.070 Uiso 0.25 1 d G P B 2
H2WD H 0.9171 0.3653 0.4228 0.070 Uiso 0.25 1 d G P B 2
Cu1 Cu 0.43430(2) 0.93590(2) 0.52532(2) 0.01164(5) Uani 1 1 d . . . .
P1 P 0.91310(3) 0.54553(2) 0.31911(2) 0.01361(9) Uani 1 1 d . . . .
P2 P 0.90170(3) 0.97770(2) 0.25681(2) 0.01443(9) Uani 1 1 d . . . .
P3 P 0.51051(3) 0.83086(2) 0.47406(2) 0.00999(8) Uani 1 1 d . . . .
P4 P 0.34799(3) 0.69045(2) 0.08008(2) 0.01201(9) Uani 1 1 d . . . .
O1 O 0.87854(10) 0.51888(6) 0.26174(6) 0.0185(3) Uani 1 1 d . . . .
H1 H 0.9224 0.4974 0.2566 0.028 Uiso 0.5 1 calc GR P C 1
O2 O 1.02164(10) 0.55322(6) 0.33973(6) 0.0173(3) Uani 1 1 d . . . .
H2 H 1.0411 0.5745 0.3183 0.034(16) Uiso 0.5 1 calc GR P . .
O3 O 0.87568(11) 0.50962(6) 0.36088(6) 0.0211(3) Uani 1 1 d . . . .
H3 H 0.8159 0.5026 0.3478 0.032 Uiso 1 1 calc GR . . .
O4 O 0.87110(12) 1.02782(6) 0.28764(6) 0.0242(3) Uani 1 1 d . . . .
H4 H 0.8920 1.0226 0.3216 0.036 Uiso 1 1 calc GR . . .
O5 O 0.86416(10) 0.99258(6) 0.19523(6) 0.0187(3) Uani 1 1 d . . . .
H5 H 0.9017 1.0165 0.1870 0.028 Uiso 0.5 1 calc GR P . .
O6 O 1.00930(10) 0.96439(6) 0.27561(6) 0.0211(3) Uani 1 1 d . . . .
H6 H 1.0396 0.9848 0.2585 0.032 Uiso 0.5 1 calc GR P D 2
O7 O 0.40600(9) 0.80377(6) 0.45548(5) 0.0166(3) Uani 1 1 d . . . .
H7 H 0.3884 0.7938 0.4832 0.025 Uiso 1 1 calc GR . . .
O8 O 0.57308(9) 0.79903(6) 0.52242(5) 0.0134(2) Uani 1 1 d . . . .
O9 O 0.50311(10) 0.89403(5) 0.48237(5) 0.0151(3) Uani 1 1 d . . . .
O10 O 0.34431(10) 0.73623(6) 0.03641(5) 0.0162(3) Uani 1 1 d . . . .
O11 O 0.35324(10) 0.63198(6) 0.05875(6) 0.0181(3) Uani 1 1 d . . . .
O12 O 0.25799(10) 0.69886(6) 0.10404(5) 0.0170(3) Uani 1 1 d . . . .
H12 H 0.2061 0.6964 0.0787 0.025 Uiso 1 1 calc GR . . .
N1 N 0.53556(11) 0.93735(6) 0.59818(6) 0.0131(3) Uani 1 1 d . . . .
N2 N 0.38042(11) 0.99471(6) 0.56201(6) 0.0120(3) Uani 1 1 d . . . .
N3 N 0.32502(12) 0.96442(7) 0.46231(6) 0.0140(3) Uani 1 1 d . . . .
C1 C 0.67405(12) 0.76443(7) 0.28162(7) 0.0084(3) Uani 1 1 d . . . .
C2 C 0.73929(12) 0.71159(7) 0.29581(7) 0.0093(3) Uani 1 1 d . . . .
C3 C 0.73295(13) 0.67345(8) 0.33622(7) 0.0126(3) Uani 1 1 d . . . .
H3A H 0.6902 0.6811 0.3585 0.015 Uiso 1 1 calc R . . .
C4 C 0.78835(13) 0.62420(8) 0.34453(7) 0.0127(3) Uani 1 1 d . . . .
H4A H 0.7838 0.5988 0.3728 0.015 Uiso 1 1 calc R . . .
C5 C 0.85020(12) 0.61151(7) 0.31218(7) 0.0116(3) Uani 1 1 d . . . .
C6 C 0.85596(12) 0.64926(7) 0.27072(7) 0.0118(3) Uani 1 1 d . . . .
H6A H 0.8976 0.6411 0.2480 0.014 Uiso 1 1 calc R . . .
C7 C 0.80122(13) 0.69834(7) 0.26275(7) 0.0116(3) Uani 1 1 d . . . .
H7A H 0.8056 0.7236 0.2343 0.014 Uiso 1 1 calc R . . .
C8 C 0.73271(12) 0.81685(7) 0.27367(7) 0.0093(3) Uani 1 1 d . . . .
C9 C 0.68380(13) 0.86480(7) 0.24749(7) 0.0117(3) Uani 1 1 d . . . .
H9 H 0.6148 0.8638 0.2327 0.014 Uiso 1 1 calc R . . .
C10 C 0.73461(13) 0.91370(8) 0.24284(7) 0.0131(3) Uani 1 1 d . . . .
H10 H 0.7006 0.9456 0.2242 0.016 Uiso 1 1 calc R . . .
C11 C 0.83598(13) 0.91620(7) 0.26561(7) 0.0125(3) Uani 1 1 d . . . .
C12 C 0.88456(13) 0.86970(8) 0.29412(7) 0.0137(3) Uani 1 1 d . . . .
H12A H 0.9530 0.8715 0.3108 0.016 Uiso 1 1 calc R . . .
C13 C 0.83292(13) 0.82065(7) 0.29819(7) 0.0124(3) Uani 1 1 d . . . .
H13 H 0.8665 0.7892 0.3180 0.015 Uiso 1 1 calc R . . .
C14 C 0.63092(12) 0.78300(7) 0.32863(7) 0.0089(3) Uani 1 1 d . . . .
C15 C 0.53725(12) 0.80585(7) 0.31878(7) 0.0102(3) Uani 1 1 d . . . .
H15 H 0.4974 0.8091 0.2822 0.012 Uiso 1 1 calc R . . .
C16 C 0.50145(12) 0.82392(7) 0.36199(7) 0.0106(3) Uani 1 1 d . . . .
H16 H 0.4381 0.8402 0.3546 0.013 Uiso 1 1 calc R . . .
C17 C 0.55765(12) 0.81827(7) 0.41606(7) 0.0103(3) Uani 1 1 d . . . .
C18 C 0.65320(13) 0.79860(8) 0.42550(7) 0.0132(3) Uani 1 1 d . . . .
H18 H 0.6935 0.7961 0.4620 0.016 Uiso 1 1 calc R . . .
C19 C 0.69040(13) 0.78263(8) 0.38255(7) 0.0125(3) Uani 1 1 d . . . .
H19 H 0.7569 0.7713 0.3897 0.015 Uiso 1 1 calc R . . .
C20 C 0.59439(12) 0.74620(7) 0.22998(7) 0.0094(3) Uani 1 1 d . . . .
C21 C 0.52664(13) 0.70511(7) 0.23552(7) 0.0117(3) Uani 1 1 d . . . .
H21 H 0.5303 0.6900 0.2708 0.014 Uiso 1 1 calc R . . .
C22 C 0.45448(13) 0.68603(8) 0.19071(7) 0.0125(3) Uani 1 1 d . . . .
H22 H 0.4091 0.6583 0.1955 0.015 Uiso 1 1 calc R . . .
C23 C 0.44804(12) 0.70750(8) 0.13830(7) 0.0117(3) Uani 1 1 d . . . .
C24 C 0.51883(13) 0.74593(8) 0.13220(7) 0.0147(3) Uani 1 1 d . . . .
H24 H 0.5174 0.7596 0.0967 0.018 Uiso 1 1 calc R . . .
C25 C 0.59153(13) 0.76459(8) 0.17738(7) 0.0138(3) Uani 1 1 d . . . .
H25 H 0.6399 0.7902 0.1723 0.017 Uiso 1 1 calc R . . .
C26 C 0.61482(14) 0.90477(8) 0.61266(8) 0.0169(4) Uani 1 1 d . . . .
H26 H 0.6323 0.8827 0.5854 0.020 Uiso 1 1 calc R . . .
C27 C 0.67264(15) 0.90205(9) 0.66622(8) 0.0218(4) Uani 1 1 d . . . .
H27 H 0.7287 0.8784 0.6756 0.026 Uiso 1 1 calc R . . .
C28 C 0.64749(15) 0.93422(10) 0.70569(8) 0.0233(4) Uani 1 1 d . . . .
H28 H 0.6860 0.9328 0.7427 0.028 Uiso 1 1 calc R . . .
C29 C 0.56518(15) 0.96879(9) 0.69099(8) 0.0203(4) Uani 1 1 d . . . .
H29 H 0.5468 0.9915 0.7176 0.024 Uiso 1 1 calc R . . .
C30 C 0.51082(13) 0.96931(8) 0.63681(7) 0.0137(3) Uani 1 1 d . . . .
C31 C 0.42156(14) 1.00347(8) 0.61552(7) 0.0133(3) Uani 1 1 d . . . .
C32 C 0.37944(15) 1.04134(8) 0.64443(8) 0.0168(4) Uani 1 1 d . . . .
H32 H 0.4078 1.0479 0.6824 0.020 Uiso 1 1 calc R . . .
C33 C 0.29456(15) 1.06940(8) 0.61622(8) 0.0189(4) Uani 1 1 d . . . .
H33 H 0.2635 1.0947 0.6353 0.023 Uiso 1 1 calc R . . .
C34 C 0.25499(14) 1.06075(8) 0.56059(8) 0.0166(4) Uani 1 1 d . . . .
H34 H 0.1983 1.0807 0.5410 0.020 Uiso 1 1 calc R . . .
C35 C 0.30034(13) 1.02213(7) 0.53427(7) 0.0127(3) Uani 1 1 d . . . .
C36 C 0.26908(14) 1.00570(7) 0.47563(7) 0.0134(3) Uani 1 1 d . . . .
C37 C 0.19069(14) 1.02957(8) 0.43744(8) 0.0173(4) Uani 1 1 d . . . .
H37 H 0.1531 1.0587 0.4477 0.021 Uiso 1 1 calc R . . .
C38 C 0.16815(16) 1.00998(9) 0.38387(8) 0.0223(4) Uani 1 1 d . . . .
H38 H 0.1143 1.0254 0.3569 0.027 Uiso 1 1 calc R . . .
C39 C 0.22498(16) 0.96773(9) 0.37019(8) 0.0234(4) Uani 1 1 d . . . .
H39 H 0.2106 0.9538 0.3337 0.028 Uiso 1 1 calc R . . .
C40 C 0.30273(15) 0.94606(8) 0.41023(8) 0.0185(4) Uani 1 1 d . . . .
H40 H 0.3417 0.9172 0.4006 0.022 Uiso 1 1 calc R . . .
O3W O 0.72582(11) 0.33273(6) 0.44079(6) 0.0229(3) Uani 1 1 d D . . .
H3WA H 0.6853(9) 0.3619(6) 0.4199(9) 0.034 Uiso 1 1 d DR . . .
H3WB H 0.6946(10) 0.2988(5) 0.4486(10) 0.034 Uiso 1 1 d DR . . .
H3WC H 0.7925(7) 0.3302(7) 0.4390(10) 0.034 Uiso 1 1 d DR . . .
O5W O 0.01081(16) 0.93671(8) 0.43941(10) 0.0489(6) Uani 1 1 d . . . .
H5WA H 0.0592 0.9376 0.4677 0.073 Uiso 1 1 d G . . .
H5WB H -0.0152 0.9040 0.4364 0.073 Uiso 1 1 d G . . .
O1W O 0.9615(7) 0.3899(4) 0.3659(4) 0.053(2) Uani 0.25 1 d . P E 1
H1WA H 1.0168 0.3870 0.3591 0.079 Uiso 0.25 1 d G P E 1
H1WB H 0.9539 0.3625 0.3861 0.079 Uiso 0.25 1 d G P E 1
O4W O 0.07247(14) 0.53104(7) 0.11026(7) 0.0310(4) Uani 1 1 d . . . .
H4WA H 0.1050 0.5466 0.0905 0.046 Uiso 1 1 d G . . .
H4WB H 0.0506 0.4994 0.0964 0.046 Uiso 1 1 d G . . .
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_3
O9A Cu1A N1A 99.62(7) .
O9A Cu1A N2A 168.33(7) .
O9A Cu1A N3A 97.70(7) .
N1A Cu1A N3A 160.71(7) .
N2A Cu1A N1A 80.96(7) .
N2A Cu1A N3A 80.36(7) .
O1A P1A C5A 106.79(8) .
O2A P1A O1A 105.44(8) .
O2A P1A C5A 104.65(8) .
O3A P1A O1A 111.62(7) .
O3A P1A O2A 116.43(8) .
O3A P1A C5A 111.21(8) .
O4A P2A O6A 108.81(8) .
O4A P2A C11A 110.04(8) .
O5A P2A O4A 115.55(8) .
O5A P2A O6A 109.25(8) .
O5A P2A C11A 109.98(8) .
O6A P2A C11A 102.38(8) .
O7A P3A C17A 104.18(8) .
O8A P3A O7A 111.92(8) .
O8A P3A O9A 113.90(8) .
O8A P3A C17A 107.81(8) .
O9A P3A O7A 108.68(8) .
O9A P3A C17A 109.90(8) .
O10A P4A O11A 110.31(8) .
O10A P4A O12A 112.66(8) .
O10A P4A C23A 110.84(8) .
O11A P4A C23A 101.80(8) .
O12A P4A O11A 109.87(8) .
O12A P4A C23A 110.84(8) .
P1A O1A H1A 109.5 .
P1A O2A H2A 109.5 .
P2A O6A H6AA 109.5 .
H6WA O6W H6WB 109.7 .
P3A O7A H7AA 109.5 .
P3A O9A Cu1A 127.30(9) .
P4A O11A H11A 109.5 .
C26A N1A Cu1A 127.44(14) .
C26A N1A C30A 119.12(18) .
C30A N1A Cu1A 113.10(14) .
C31A N2A Cu1A 118.08(14) .
C31A N2A C35A 122.86(17) .
C35A N2A Cu1A 118.74(13) .
C36A N3A Cu1A 114.03(14) .
C40A N3A Cu1A 127.27(14) .
C40A N3A C36A 118.69(18) .
C8A C1A C2A 110.88(13) .
C8A C1A C14A 103.54(13) .
C8A C1A C20A 116.05(14) .
C14A C1A C2A 114.92(14) .
C14A C1A C20A 110.36(13) .
C20A C1A C2A 101.56(13) .
C3A C2A C1A 123.13(15) .
C3A C2A C7A 118.13(16) .
C7A C2A C1A 118.18(15) .
C2A C3A H3AA 119.6 .
C2A C3A C4A 120.85(16) .
C4A C3A H3AA 119.6 .
C3A C4A H4AA 119.7 .
C5A C4A C3A 120.56(17) .
C5A C4A H4AA 119.7 .
C4A C5A P1A 120.51(14) .
C4A C5A C6A 118.74(16) .
C6A C5A P1A 120.56(13) .
C5A C6A H6AB 119.8 .
C7A C6A C5A 120.44(16) .
C7A C6A H6AB 119.8 .
C2A C7A H7AB 119.4 .
C6A C7A C2A 121.23(16) .
C6A C7A H7AB 119.4 .
C9A C8A C1A 123.40(15) .
C9A C8A C13A 117.78(15) .
C13A C8A C1A 118.30(15) .
C8A C9A H9A 119.6 .
C8A C9A C10A 120.72(16) .
C10A C9A H9A 119.6 .
C9A C10A H10A 119.6 .
C11A C10A C9A 120.78(17) .
C11A C10A H10A 119.6 .
C10A C11A P2A 120.98(14) .
C10A C11A C12A 118.58(16) .
C12A C11A P2A 120.43(14) .
C11A C12A H12B 119.9 .
C13A C12A C11A 120.27(17) .
C13A C12A H12B 119.9 .
C8A C13A H13A 119.1 .
C12A C13A C8A 121.71(16) .
C12A C13A H13A 119.1 .
C15A C14A C1A 118.76(15) .
C19A C14A C1A 123.10(15) .
C19A C14A C15A 117.97(15) .
C14A C15A H15A 119.3 .
C16A C15A C14A 121.50(16) .
C16A C15A H15A 119.3 .
C15A C16A H16A 120.0 .
C15A C16A C17A 120.07(16) .
C17A C16A H16A 120.0 .
C16A C17A P3A 123.87(13) .
C18A C17A P3A 117.62(13) .
C18A C17A C16A 118.50(15) .
C17A C18A H18A 119.4 .
C19A C18A C17A 121.12(16) .
C19A C18A H18A 119.4 .
C14A C19A C18A 120.51(16) .
C14A C19A H19A 119.7 .
C18A C19A H19A 119.7 .
C21A C20A C1A 117.80(14) .
C25A C20A C1A 123.96(15) .
C25A C20A C21A 117.79(15) .
C20A C21A H21A 119.2 .
C22A C21A C20A 121.56(16) .
C22A C21A H21A 119.2 .
C21A C22A H22A 119.8 .
C21A C22A C23A 120.37(16) .
C23A C22A H22A 119.8 .
C22A C23A P4A 119.13(13) .
C24A C23A P4A 122.13(13) .
C24A C23A C22A 118.61(16) .
C23A C24A H24A 119.6 .
C23A C24A C25A 120.89(16) .
C25A C24A H24A 119.6 .
C20A C25A H25A 119.6 .
C24A C25A C20A 120.71(16) .
C24A C25A H25A 119.6 .
N1A C26A H26A 118.8 .
N1A C26A C27A 122.5(2) .
C27A C26A H26A 118.8 .
C26A C27A H27A 120.8 .
C26A C27A C28A 118.4(2) .
C28A C27A H27A 120.8 .
C27A C28A H28A 120.2 .
C29A C28A C27A 119.5(2) .
C29A C28A H28A 120.2 .
C28A C29A H29A 120.3 .
C28A C29A C30A 119.3(2) .
C30A C29A H29A 120.3 .
N1A C30A C29A 121.1(2) .
N1A C30A C31A 114.27(17) .
C29A C30A C31A 124.61(19) .
N2A C31A C30A 113.05(17) .
N2A C31A C32A 119.8(2) .
C32A C31A C30A 127.11(19) .
C31A C32A H32A 120.9 .
C33A C32A C31A 118.1(2) .
C33A C32A H32A 120.9 .
C32A C33A H33A 119.3 .
C34A C33A C32A 121.39(19) .
C34A C33A H33A 119.3 .
C33A C34A H34A 121.1 .
C33A C34A C35A 117.7(2) .
C35A C34A H34A 121.1 .
N2A C35A C34A 120.0(2) .
N2A C35A C36A 112.92(17) .
C34A C35A C36A 127.0(2) .
N3A C36A C35A 113.70(18) .
N3A C36A C37A 121.5(2) .
C37A C36A C35A 124.77(19) .
C36A C37A H37A 120.4 .
C36A C37A C38A 119.2(2) .
C38A C37A H37A 120.4 .
C37A C38A H38A 120.4 .
C39A C38A C37A 119.2(2) .
C39A C38A H38A 120.4 .
C38A C39A H39A 120.7 .
C38A C39A C40A 118.6(2) .
C40A C39A H39A 120.7 .
N3A C40A C39A 122.7(2) .
N3A C40A H40A 118.6 .
C39A C40A H40A 118.6 .
H2WA O2W H2WB 104.5 .
H2WC O2WA H2WD 104.4 .
O9 Cu1 O11 103.46(6) 4_576
O9 Cu1 N1 100.47(6) .
O9 Cu1 N2 165.18(6) .
O9 Cu1 N3 97.12(6) .
N1 Cu1 O11 88.77(6) 4_576
N1 Cu1 N3 157.98(6) .
N2 Cu1 O11 91.35(6) 4_576
N2 Cu1 N1 79.91(6) .
N2 Cu1 N3 79.70(6) .
N3 Cu1 O11 99.93(6) 4_576
O1 P1 O3 109.76(9) .
O1 P1 C5 103.97(8) .
O2 P1 O1 114.57(8) .
O2 P1 O3 109.62(8) .
O2 P1 C5 111.64(8) .
O3 P1 C5 106.91(8) .
O4 P2 O5 105.52(8) .
O4 P2 C11 109.68(9) .
O5 P2 C11 105.25(8) .
O6 P2 O4 113.56(9) .
O6 P2 O5 114.29(8) .
O6 P2 C11 108.18(8) .
O7 P3 C17 102.55(8) .
O8 P3 O7 110.09(8) .
O8 P3 O9 115.28(8) .
O8 P3 C17 108.33(8) .
O9 P3 O7 110.43(8) .
O9 P3 C17 109.38(8) .
O10 P4 O12 108.39(8) .
O10 P4 C23 107.39(8) .
O11 P4 O10 112.74(8) .
O11 P4 O12 112.50(8) .
O11 P4 C23 113.53(8) .
O12 P4 C23 101.56(8) .
P1 O1 H1 109.5 .
P1 O2 H2 109.5 .
P1 O3 H3 109.5 .
P2 O4 H4 109.5 .
P2 O5 H5 109.5 .
P2 O6 H6 109.5 .
P3 O7 H7 109.5 .
P3 O9 Cu1 130.64(8) .
P4 O11 Cu1 150.48(9) 4_575
P4 O12 H12 109.5 .
C26 N1 Cu1 125.83(13) .
C26 N1 C30 119.19(16) .
C30 N1 Cu1 114.33(12) .
C31 N2 Cu1 118.33(12) .
C35 N2 Cu1 119.10(12) .
C35 N2 C31 122.41(16) .
C36 N3 Cu1 114.85(12) .
C40 N3 Cu1 126.61(13) .
C40 N3 C36 118.53(16) .
C2 C1 C14 112.93(13) .
C2 C1 C20 103.24(13) .
C8 C1 C2 111.86(13) .
C8 C1 C14 102.31(13) .
C8 C1 C20 114.45(14) .
C14 C1 C20 112.43(13) .
C3 C2 C1 123.14(15) .
C3 C2 C7 118.11(16) .
C7 C2 C1 118.43(15) .
C2 C3 H3A 119.6 .
C2 C3 C4 120.74(16) .
C4 C3 H3A 119.6 .
C3 C4 H4A 119.5 .
C5 C4 C3 120.99(16) .
C5 C4 H4A 119.5 .
C4 C5 P1 120.76(14) .
C4 C5 C6 118.73(16) .
C6 C5 P1 120.29(13) .
C5 C6 H6A 119.9 .
C7 C6 C5 120.17(16) .
C7 C6 H6A 119.9 .
C2 C7 H7A 119.4 .
C6 C7 C2 121.24(16) .
C6 C7 H7A 119.4 .
C9 C8 C1 119.89(15) .
C13 C8 C1 121.19(15) .
C13 C8 C9 118.39(16) .
C8 C9 H9 119.6 .
C10 C9 C8 120.90(16) .
C10 C9 H9 119.6 .
C9 C10 H10 120.0 .
C9 C10 C11 120.09(16) .
C11 C10 H10 120.0 .
C10 C11 P2 119.98(14) .
C12 C11 P2 120.58(14) .
C12 C11 C10 119.42(16) .
C11 C12 H12A 120.0 .
C13 C12 C11 119.99(16) .
C13 C12 H12A 120.0 .
C8 C13 H13 119.5 .
C12 C13 C8 121.07(16) .
C12 C13 H13 119.5 .
C15 C14 C1 121.99(14) .
C15 C14 C19 118.24(15) .
C19 C14 C1 119.43(15) .
C14 C15 H15 119.7 .
C16 C15 C14 120.69(15) .
C16 C15 H15 119.7 .
C15 C16 H16 119.7 .
C15 C16 C17 120.65(16) .
C17 C16 H16 119.7 .
C16 C17 P3 123.20(13) .
C18 C17 P3 118.35(13) .
C18 C17 C16 118.33(16) .
C17 C18 H18 119.5 .
C19 C18 C17 121.08(16) .
C19 C18 H18 119.5 .
C14 C19 H19 119.7 .
C18 C19 C14 120.54(16) .
C18 C19 H19 119.7 .
C21 C20 C1 118.39(15) .
C25 C20 C1 123.40(15) .
C25 C20 C21 117.94(15) .
C20 C21 H21 119.3 .
C22 C21 C20 121.39(16) .
C22 C21 H21 119.3 .
C21 C22 H22 119.9 .
C21 C22 C23 120.28(16) .
C23 C22 H22 119.9 .
C22 C23 P4 122.16(14) .
C24 C23 P4 119.31(14) .
C24 C23 C22 118.42(16) .
C23 C24 H24 119.6 .
C25 C24 C23 120.87(16) .
C25 C24 H24 119.6 .
C20 C25 H25 119.6 .
C24 C25 C20 120.85(16) .
C24 C25 H25 119.6 .
N1 C26 H26 119.0 .
N1 C26 C27 122.07(18) .
C27 C26 H26 119.0 .
C26 C27 H27 120.5 .
C28 C27 C26 118.96(19) .
C28 C27 H27 120.5 .
C27 C28 H28 120.2 .
C27 C28 C29 119.53(18) .
C29 C28 H28 120.2 .
C28 C29 H29 120.8 .
C30 C29 C28 118.37(18) .
C30 C29 H29 120.8 .
N1 C30 C29 121.89(17) .
N1 C30 C31 113.88(15) .
C29 C30 C31 124.24(17) .
N2 C31 C30 112.49(16) .
N2 C31 C32 120.03(17) .
C32 C31 C30 127.47(17) .
C31 C32 H32 120.9 .
C31 C32 C33 118.16(17) .
C33 C32 H32 120.9 .
C32 C33 H33 119.7 .
C34 C33 C32 120.67(17) .
C34 C33 H33 119.7 .
C33 C34 H34 120.9 .
C33 C34 C35 118.21(17) .
C35 C34 H34 120.9 .
N2 C35 C34 120.48(17) .
N2 C35 C36 112.55(15) .
C34 C35 C36 126.96(17) .
N3 C36 C35 113.57(16) .
N3 C36 C37 122.29(17) .
C37 C36 C35 124.14(17) .
C36 C37 H37 120.7 .
C36 C37 C38 118.58(18) .
C38 C37 H37 120.7 .
C37 C38 H38 120.4 .
C39 C38 C37 119.26(18) .
C39 C38 H38 120.4 .
C38 C39 H39 120.4 .
C40 C39 C38 119.20(18) .
C40 C39 H39 120.4 .
N3 C40 C39 122.15(18) .
N3 C40 H40 118.9 .
C39 C40 H40 118.9 .
H3WA O3W H3WB 118.1(4) .
H3WA O3W H3WC 118.1(4) .
H3WB O3W H3WC 118.1(4) .
H5WA O5W H5WB 109.5 .
H1WA O1W H1WB 109.5 .
H4WA O4W H4WB 109.4 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1A O9A 1.9024(13) .
Cu1A N1A 2.0166(17) .
Cu1A N2A 1.9218(16) .
Cu1A N3A 2.0196(17) .
P1A O1A 1.5658(14) .
P1A O2A 1.5383(14) .
P1A O3A 1.4913(14) .
P1A C5A 1.7866(18) .
P2A O4A 1.5118(14) .
P2A O5A 1.4983(14) .
P2A O6A 1.5919(14) .
P2A C11A 1.7969(18) .
P3A O7A 1.5772(14) .
P3A O8A 1.4992(14) .
P3A O9A 1.5222(14) .
P3A C17A 1.7859(17) .
P4A O10A 1.5198(14) .
P4A O11A 1.5650(14) .
P4A O12A 1.5224(14) .
P4A C23A 1.7918(18) .
O1A H1A 0.8400 .
O2A H2A 0.8400 .
O6A H6AA 0.8400 .
O6W H6WA 0.8492 .
O6W H6WB 0.8498 .
O7A H7AA 0.8400 .
O11A H11A 0.8400 .
N1A C26A 1.338(3) .
N1A C30A 1.361(2) .
N2A C31A 1.336(3) .
N2A C35A 1.340(3) .
N3A C36A 1.363(3) .
N3A C40A 1.335(3) .
C1A C2A 1.549(2) .
C1A C8A 1.541(2) .
C1A C14A 1.544(2) .
C1A C20A 1.544(2) .
C2A C3A 1.390(2) .
C2A C7A 1.401(2) .
C3A H3AA 0.9500 .
C3A C4A 1.397(2) .
C4A H4AA 0.9500 .
C4A C5A 1.392(2) .
C5A C6A 1.398(2) .
C6A H6AB 0.9500 .
C6A C7A 1.383(2) .
C7A H7AB 0.9500 .
C8A C9A 1.394(2) .
C8A C13A 1.400(2) .
C9A H9A 0.9500 .
C9A C10A 1.398(2) .
C10A H10A 0.9500 .
C10A C11A 1.394(3) .
C11A C12A 1.397(3) .
C12A H12B 0.9500 .
C12A C13A 1.384(2) .
C13A H13A 0.9500 .
C14A C15A 1.400(2) .
C14A C19A 1.390(2) .
C15A H15A 0.9500 .
C15A C16A 1.387(2) .
C16A H16A 0.9500 .
C16A C17A 1.395(2) .
C17A C18A 1.393(2) .
C18A H18A 0.9500 .
C18A C19A 1.392(2) .
C19A H19A 0.9500 .
C20A C21A 1.399(2) .
C20A C25A 1.394(2) .
C21A H21A 0.9500 .
C21A C22A 1.381(2) .
C22A H22A 0.9500 .
C22A C23A 1.395(2) .
C23A C24A 1.389(2) .
C24A H24A 0.9500 .
C24A C25A 1.393(2) .
C25A H25A 0.9500 .
C26A H26A 0.9500 .
C26A C27A 1.386(3) .
C27A H27A 0.9500 .
C27A C28A 1.387(3) .
C28A H28A 0.9500 .
C28A C29A 1.383(4) .
C29A H29A 0.9500 .
C29A C30A 1.385(3) .
C30A C31A 1.475(3) .
C31A C32A 1.390(3) .
C32A H32A 0.9500 .
C32A C33A 1.388(3) .
C33A H33A 0.9500 .
C33A C34A 1.383(3) .
C34A H34A 0.9500 .
C34A C35A 1.394(3) .
C35A C36A 1.474(3) .
C36A C37A 1.385(3) .
C37A H37A 0.9500 .
C37A C38A 1.389(4) .
C38A H38A 0.9500 .
C38A C39A 1.384(3) .
C39A H39A 0.9500 .
C39A C40A 1.391(3) .
C40A H40A 0.9500 .
O2W H2WA 0.9579 .
O2W H2WB 0.9578 .
O2WA H2WC 0.9574 .
O2WA H2WD 0.9583 .
Cu1 O9 1.9208(13) .
Cu1 O11 2.2675(14) 4_576
Cu1 N1 2.0117(15) .
Cu1 N2 1.9402(15) .
Cu1 N3 2.0193(15) .
P1 O1 1.5384(14) .
P1 O2 1.4989(14) .
P1 O3 1.5571(15) .
P1 C5 1.7827(18) .
P2 O4 1.5446(16) .
P2 O5 1.5474(14) .
P2 O6 1.5058(15) .
P2 C11 1.7738(18) .
P3 O7 1.5674(14) .
P3 O8 1.5069(13) .
P3 O9 1.5162(14) .
P3 C17 1.7955(17) .
P4 O10 1.5386(14) .
P4 O11 1.4936(14) .
P4 O12 1.5674(14) .
P4 C23 1.7968(18) .
O1 H1 0.8400 .
O2 H2 0.8400 .
O3 H3 0.8400 .
O4 H4 0.8400 .
O5 H5 0.8400 .
O6 H6 0.8400 .
O7 H7 0.8400 .
O11 Cu1 2.2675(14) 4_575
O12 H12 0.8400 .
N1 C26 1.331(2) .
N1 C30 1.355(2) .
N2 C31 1.340(2) .
N2 C35 1.333(2) .
N3 C36 1.357(2) .
N3 C40 1.343(2) .
C1 C2 1.539(2) .
C1 C8 1.536(2) .
C1 C14 1.542(2) .
C1 C20 1.543(2) .
C2 C3 1.385(2) .
C2 C7 1.403(2) .
C3 H3A 0.9500 .
C3 C4 1.389(2) .
C4 H4A 0.9500 .
C4 C5 1.385(2) .
C5 C6 1.397(2) .
C6 H6A 0.9500 .
C6 C7 1.381(2) .
C7 H7A 0.9500 .
C8 C9 1.400(2) .
C8 C13 1.394(2) .
C9 H9 0.9500 .
C9 C10 1.385(2) .
C10 H10 0.9500 .
C10 C11 1.400(2) .
C11 C12 1.392(2) .
C12 H12A 0.9500 .
C12 C13 1.391(2) .
C13 H13 0.9500 .
C14 C15 1.394(2) .
C14 C19 1.399(2) .
C15 H15 0.9500 .
C15 C16 1.392(2) .
C16 H16 0.9500 .
C16 C17 1.394(2) .
C17 C18 1.392(2) .
C18 H18 0.9500 .
C18 C19 1.384(2) .
C19 H19 0.9500 .
C20 C21 1.400(2) .
C20 C25 1.392(2) .
C21 H21 0.9500 .
C21 C22 1.384(2) .
C22 H22 0.9500 .
C22 C23 1.401(2) .
C23 C24 1.394(3) .
C24 H24 0.9500 .
C24 C25 1.391(2) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C26 C27 1.385(3) .
C27 H27 0.9500 .
C27 C28 1.378(3) .
C28 H28 0.9500 .
C28 C29 1.392(3) .
C29 H29 0.9500 .
C29 C30 1.382(3) .
C30 C31 1.477(3) .
C31 C32 1.390(3) .
C32 H32 0.9500 .
C32 C33 1.393(3) .
C33 H33 0.9500 .
C33 C34 1.385(3) .
C34 H34 0.9500 .
C34 C35 1.387(3) .
C35 C36 1.483(2) .
C36 C37 1.383(3) .
C37 H37 0.9500 .
C37 C38 1.387(3) .
C38 H38 0.9500 .
C38 C39 1.385(3) .
C39 H39 0.9500 .
C39 C40 1.381(3) .
C40 H40 0.9500 .
O3W H3WA 0.961(8) .
O3W H3WB 0.961(8) .
O3W H3WC 0.961(8) .
O5W H5WA 0.8498 .
O5W H5WB 0.8510 .
O1W H1WA 0.8498 .
O1W H1WB 0.8504 .
O4W H4WA 0.8495 .
O4W H4WB 0.8499 .
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_4
Cu1A N1A C26A C27A -172.42(16) .
Cu1A N1A C30A C29A 173.46(15) .
Cu1A N1A C30A C31A -5.6(2) .
Cu1A N2A C31A C30A 5.0(2) .
Cu1A N2A C31A C32A -173.41(14) .
Cu1A N2A C35A C34A 173.82(15) .
Cu1A N2A C35A C36A -5.1(2) .
Cu1A N3A C36A C35A 1.7(2) .
Cu1A N3A C36A C37A -178.73(17) .
Cu1A N3A C40A C39A 178.96(17) .
P1A C5A C6A C7A 176.28(14) .
P2A C11A C12A C13A -176.42(14) .
P3A C17A C18A C19A 176.15(14) .
P4A C23A C24A C25A 175.03(15) .
O1A P1A C5A C4A 111.77(15) .
O1A P1A C5A C6A -63.13(16) .
O2A P1A C5A C4A -136.74(15) .
O2A P1A C5A C6A 48.36(16) .
O3A P1A C5A C4A -10.23(17) .
O3A P1A C5A C6A 174.87(14) .
O4A P2A C11A C10A 153.19(15) .
O4A P2A C11A C12A -27.95(17) .
O5A P2A C11A C10A 24.78(18) .
O5A P2A C11A C12A -156.36(14) .
O6A P2A C11A C10A -91.25(16) .
O6A P2A C11A C12A 87.61(16) .
O7A P3A O9A Cu1A 83.88(11) .
O7A P3A C17A C16A 44.39(17) .
O7A P3A C17A C18A -134.80(14) .
O8A P3A O9A Cu1A -41.63(13) .
O8A P3A C17A C16A 163.44(15) .
O8A P3A C17A C18A -15.75(16) .
O9A P3A C17A C16A -71.89(17) .
O9A P3A C17A C18A 108.92(15) .
O10A P4A C23A C22A -170.08(14) .
O10A P4A C23A C24A 14.15(18) .
O11A P4A C23A C22A 72.60(16) .
O11A P4A C23A C24A -103.17(16) .
O12A P4A C23A C22A -44.21(17) .
O12A P4A C23A C24A 140.02(15) .
N1A C26A C27A C28A -0.2(3) .
N1A C30A C31A N2A 0.8(2) .
N1A C30A C31A C32A 178.98(19) .
N2A C31A C32A C33A 0.2(3) .
N2A C35A C36A N3A 2.0(3) .
N2A C35A C36A C37A -177.5(2) .
N3A C36A C37A C38A -0.6(4) .
C1A C2A C3A C4A 173.74(16) .
C1A C2A C7A C6A -172.71(16) .
C1A C8A C9A C10A 175.37(16) .
C1A C8A C13A C12A -175.89(16) .
C1A C14A C15A C16A 179.71(15) .
C1A C14A C19A C18A -178.88(16) .
C1A C20A C21A C22A -175.46(16) .
C1A C20A C25A C24A 174.85(17) .
C2A C1A C8A C9A 147.17(16) .
C2A C1A C8A C13A -41.3(2) .
C2A C1A C14A C15A -154.04(15) .
C2A C1A C14A C19A 30.7(2) .
C2A C1A C20A C21A 81.62(17) .
C2A C1A C20A C25A -90.44(19) .
C2A C3A C4A C5A -2.1(3) .
C3A C2A C7A C6A -1.0(3) .
C3A C4A C5A P1A -174.82(14) .
C3A C4A C5A C6A 0.2(3) .
C4A C5A C6A C7A 1.3(3) .
C5A C6A C7A C2A -0.9(3) .
C7A C2A C3A C4A 2.5(3) .
C8A C1A C2A C3A 145.86(16) .
C8A C1A C2A C7A -42.9(2) .
C8A C1A C14A C15A 84.89(17) .
C8A C1A C14A C19A -90.40(19) .
C8A C1A C20A C21A -158.05(15) .
C8A C1A C20A C25A 29.9(2) .
C8A C9A C10A C11A -0.6(3) .
C9A C8A C13A C12A -3.8(3) .
C9A C10A C11A P2A 176.36(14) .
C9A C10A C11A C12A -2.5(3) .
C10A C11A C12A C13A 2.5(3) .
C11A C12A C13A C8A 0.7(3) .
C13A C8A C9A C10A 3.8(3) .
C14A C1A C2A C3A 28.9(2) .
C14A C1A C2A C7A -159.89(15) .
C14A C1A C8A C9A -89.07(19) .
C14A C1A C8A C13A 82.50(18) .
C14A C1A C20A C21A -40.7(2) .
C14A C1A C20A C25A 147.24(17) .
C14A C15A C16A C17A -0.2(3) .
C15A C14A C19A C18A 5.8(3) .
C15A C16A C17A P3A -175.05(13) .
C15A C16A C17A C18A 4.1(3) .
C16A C17A C18A C19A -3.1(3) .
C17A P3A O9A Cu1A -162.70(10) .
C17A C18A C19A C14A -2.0(3) .
C19A C14A C15A C16A -4.8(3) .
C20A C1A C2A C3A -90.24(18) .
C20A C1A C2A C7A 80.99(17) .
C20A C1A C8A C9A 32.0(2) .
C20A C1A C8A C13A -156.42(15) .
C20A C1A C14A C15A -39.9(2) .
C20A C1A C14A C19A 144.76(16) .
C20A C21A C22A C23A 1.2(3) .
C21A C20A C25A C24A 2.8(3) .
C21A C22A C23A P4A -175.24(14) .
C21A C22A C23A C24A 0.7(3) .
C22A C23A C24A C25A -0.8(3) .
C23A C24A C25A C20A -1.0(3) .
C25A C20A C21A C22A -2.9(3) .
C26A N1A C30A C29A -0.3(3) .
C26A N1A C30A C31A -179.42(18) .
C26A C27A C28A C29A -0.1(3) .
C27A C28A C29A C30A 0.1(3) .
C28A C29A C30A N1A 0.1(3) .
C28A C29A C30A C31A 179.08(19) .
C29A C30A C31A N2A -178.31(18) .
C29A C30A C31A C32A -0.1(3) .
C30A N1A C26A C27A 0.4(3) .
C30A C31A C32A C33A -177.93(19) .
C31A N2A C35A C34A 0.5(3) .
C31A N2A C35A C36A -178.50(17) .
C31A C32A C33A C34A -0.8(3) .
C32A C33A C34A C35A 1.3(3) .
C33A C34A C35A N2A -1.1(3) .
C33A C34A C35A C36A 177.73(19) .
C34A C35A C36A N3A -176.88(19) .
C34A C35A C36A C37A 3.6(3) .
C35A N2A C31A C30A 178.36(17) .
C35A N2A C31A C32A 0.0(3) .
C35A C36A C37A C38A 178.9(2) .
C36A N3A C40A C39A -0.9(3) .
C36A C37A C38A C39A -0.2(4) .
C37A C38A C39A C40A 0.4(4) .
C38A C39A C40A N3A 0.1(4) .
C40A N3A C36A C35A -178.39(17) .
C40A N3A C36A C37A 1.1(3) .
Cu1 N1 C26 C27 -169.62(16) .
Cu1 N1 C30 C29 170.84(16) .
Cu1 N1 C30 C31 -8.7(2) .
Cu1 N2 C31 C30 6.1(2) .
Cu1 N2 C31 C32 -173.81(14) .
Cu1 N2 C35 C34 174.18(14) .
Cu1 N2 C35 C36 -5.2(2) .
Cu1 N3 C36 C35 0.6(2) .
Cu1 N3 C36 C37 -179.45(15) .
Cu1 N3 C40 C39 178.76(16) .
P1 C5 C6 C7 174.98(13) .
P2 C11 C12 C13 -176.55(14) .
P3 C17 C18 C19 173.34(14) .
P4 C23 C24 C25 173.27(14) .
O1 P1 C5 C4 121.22(15) .
O1 P1 C5 C6 -53.22(16) .
O2 P1 C5 C4 -114.76(15) .
O2 P1 C5 C6 70.80(16) .
O3 P1 C5 C4 5.13(17) .
O3 P1 C5 C6 -169.31(14) .
O4 P2 C11 C10 66.50(17) .
O4 P2 C11 C12 -114.79(16) .
O5 P2 C11 C10 -46.59(17) .
O5 P2 C11 C12 132.12(15) .
O6 P2 C11 C10 -169.16(15) .
O6 P2 C11 C12 9.55(18) .
O7 P3 O9 Cu1 52.72(12) .
O7 P3 C17 C16 40.57(16) .
O7 P3 C17 C18 -135.37(15) .
O8 P3 O9 Cu1 -72.82(12) .
O8 P3 C17 C16 156.96(14) .
O8 P3 C17 C18 -18.98(16) .
O9 P3 C17 C16 -76.65(16) .
O9 P3 C17 C18 107.41(15) .
O10 P4 O11 Cu1 66.09(19) 4_575
O10 P4 C23 C22 159.77(14) .
O10 P4 C23 C24 -16.31(17) .
O11 P4 C23 C22 -74.91(17) .
O11 P4 C23 C24 109.01(15) .
O12 P4 O11 Cu1 -170.96(16) 4_575
O12 P4 C23 C22 46.09(16) .
O12 P4 C23 C24 -129.99(15) .
N1 C26 C27 C28 -0.2(3) .
N1 C30 C31 N2 2.0(2) .
N1 C30 C31 C32 -178.08(19) .
N2 C31 C32 C33 -0.1(3) .
N2 C35 C36 N3 2.8(2) .
N2 C35 C36 C37 -177.17(18) .
N3 C36 C37 C38 0.8(3) .
C1 C2 C3 C4 175.03(16) .
C1 C2 C7 C6 -175.00(15) .
C1 C8 C9 C10 176.02(15) .
C1 C8 C13 C12 -175.44(16) .
C1 C14 C15 C16 -177.93(15) .
C1 C14 C19 C18 -179.40(16) .
C1 C20 C21 C22 -178.71(16) .
C1 C20 C25 C24 178.85(16) .
C2 C1 C8 C9 163.93(15) .
C2 C1 C8 C13 -24.5(2) .
C2 C1 C14 C15 -144.39(16) .
C2 C1 C14 C19 42.5(2) .
C2 C1 C20 C21 68.83(18) .
C2 C1 C20 C25 -105.12(18) .
C2 C3 C4 C5 -1.0(3) .
C3 C2 C7 C6 -1.2(3) .
C3 C4 C5 P1 -174.60(14) .
C3 C4 C5 C6 -0.1(3) .
C4 C5 C6 C7 0.4(3) .
C5 C6 C7 C2 0.2(3) .
C7 C2 C3 C4 1.6(3) .
C8 C1 C2 C3 136.51(16) .
C8 C1 C2 C7 -50.1(2) .
C8 C1 C14 C15 95.21(18) .
C8 C1 C14 C19 -77.94(18) .
C8 C1 C20 C21 -169.36(15) .
C8 C1 C20 C25 16.7(2) .
C8 C9 C10 C11 -1.5(3) .
C9 C8 C13 C12 -3.8(3) .
C9 C10 C11 P2 177.02(14) .
C9 C10 C11 C12 -1.7(3) .
C10 C11 C12 C13 2.2(3) .
C11 C12 C13 C8 0.6(3) .
C13 C8 C9 C10 4.2(3) .
C14 C1 C2 C3 21.7(2) .
C14 C1 C2 C7 -164.85(15) .
C14 C1 C8 C9 -74.93(18) .
C14 C1 C8 C13 96.64(17) .
C14 C1 C20 C21 -53.2(2) .
C14 C1 C20 C25 132.85(17) .
C14 C15 C16 C17 -1.5(3) .
C15 C14 C19 C18 7.2(3) .
C15 C16 C17 P3 -170.65(13) .
C15 C16 C17 C18 5.3(3) .
C16 C17 C18 C19 -2.8(3) .
C17 P3 O9 Cu1 164.85(10) .
C17 C18 C19 C14 -3.5(3) .
C19 C14 C15 C16 -4.7(3) .
C20 C1 C2 C3 -99.95(18) .
C20 C1 C2 C7 73.46(18) .
C20 C1 C8 C9 47.0(2) .
C20 C1 C8 C13 -141.48(16) .
C20 C1 C14 C15 -28.0(2) .
C20 C1 C14 C19 158.81(15) .
C20 C21 C22 C23 0.3(3) .
C21 C20 C25 C24 4.9(3) .
C21 C22 C23 P4 -172.71(14) .
C21 C22 C23 C24 3.4(3) .
C22 C23 C24 C25 -3.0(3) .
C23 P4 O11 Cu1 -56.3(2) 4_575
C23 C24 C25 C20 -1.2(3) .
C25 C20 C21 C22 -4.4(3) .
C26 N1 C30 C29 -0.4(3) .
C26 N1 C30 C31 -179.99(17) .
C26 C27 C28 C29 -0.3(3) .
C27 C28 C29 C30 0.4(3) .
C28 C29 C30 N1 0.0(3) .
C28 C29 C30 C31 179.47(19) .
C29 C30 C31 N2 -177.52(19) .
C29 C30 C31 C32 2.4(3) .
C30 N1 C26 C27 0.6(3) .
C30 C31 C32 C33 179.98(19) .
C31 N2 C35 C34 -1.1(3) .
C31 N2 C35 C36 179.50(16) .
C31 C32 C33 C34 -1.6(3) .
C32 C33 C34 C35 2.0(3) .
C33 C34 C35 N2 -0.7(3) .
C33 C34 C35 C36 178.60(18) .
C34 C35 C36 N3 -176.50(18) .
C34 C35 C36 C37 3.5(3) .
C35 N2 C31 C30 -178.56(16) .
C35 N2 C31 C32 1.5(3) .
C35 C36 C37 C38 -179.23(19) .
C36 N3 C40 C39 -0.1(3) .
C36 C37 C38 C39 -0.6(3) .
C37 C38 C39 C40 0.1(3) .
C38 C39 C40 N3 0.3(3) .
C40 N3 C36 C35 179.60(17) .
C40 N3 C36 C37 -0.4(3) .
