#------------------------------------------------------------------------------
#$Date: 2022-05-05 23:47:08 +0300 (Thu, 05 May 2022) $
#$Revision: 275032 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/13/7061348.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_7061348
loop_
_publ_author_name
'Podjed, Nina'
'Modec, Barbara'
'Clérac, Rodolphe'
'Rouzières, Mathieu'
'Alcaide, María M.'
'López-Serrano, Joaquín'
_publ_section_title
;
 Structural diversity and magnetic properties of copper(ii) quinaldinate
 compounds with amino alcohols
;
_journal_issue                   15
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6899
_journal_page_last               6920
_journal_paper_doi               10.1039/D2NJ00296E
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C12 H33 Cu N3 O3, 2(C10 H6 N O2)'
_chemical_formula_sum            'C32 H45 Cu N5 O7'
_chemical_formula_weight         675.27
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-02-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-02-17 deposited with the CCDC.	2022-03-01 downloaded from the CCDC.
;
_cell_angle_alpha                110.376(4)
_cell_angle_beta                 100.665(3)
_cell_angle_gamma                91.832(3)
_cell_formula_units_Z            8
_cell_length_a                   14.1491(5)
_cell_length_b                   21.7604(9)
_cell_length_c                   23.6679(9)
_cell_measurement_reflns_used    9796
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      26.9270
_cell_measurement_theta_min      2.5530
_cell_volume                     6676.3(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4933
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.861
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -52.00 -20.00   1.00   90.00    --   14.21 -37.00  60.00   32
  2  ω     17.00  89.00   1.00   90.00    --   14.21  37.00-120.00   72
  3  ω    -40.00  46.00   1.00   90.00    --   14.21 -77.00 120.00   86
  4  ω      6.00  52.00   1.00   90.00    --   14.21  37.00  60.00   46
  5  ω    -11.00  87.00   1.00   90.00    --   14.21  57.00 -30.00   98
  6  ω    -26.00  15.00   1.00   90.00    --  -14.52 -77.00   0.00   41
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0447708000
_diffrn_orient_matrix_UB_12      0.0190280000
_diffrn_orient_matrix_UB_13      0.0163017000
_diffrn_orient_matrix_UB_21      0.0225533000
_diffrn_orient_matrix_UB_22      -0.0184863000
_diffrn_orient_matrix_UB_23      -0.0240267000
_diffrn_orient_matrix_UB_31      -0.0108587000
_diffrn_orient_matrix_UB_32      0.0227737000
_diffrn_orient_matrix_UB_33      -0.0150290000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_unetI/netI     0.1286
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.861
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            68809
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.861
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.391
_diffrn_reflns_theta_min         2.372
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.707
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54447
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_description       plate
_exptl_crystal_F_000             2856
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.882
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1654
_refine_ls_number_reflns         34714
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1656
_refine_ls_R_factor_gt           0.0684
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0600P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1354
_refine_ls_wR_factor_ref         0.1749
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16450
_reflns_number_total             34714
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj00296e2.cif
_cod_data_source_block           10e
_cod_depositor_comments
'Adding full bibliography for 7061330--7061353.cif.'
_cod_database_code               7061348
_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   0.972
_shelx_estimated_absorpt_t_min   0.871
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.50
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O10-H10
 0.85 with sigma of 0.01
 O11-H11A
 0.85 with sigma of 0.01
 O5-H5
 0.85 with sigma of 0.01
 O4-H4
 0.85 with sigma of 0.01
 O8-H8
 0.85 with sigma of 0.01
 O7-H7
 0.85 with sigma of 0.01
 O2-H2
 0.85 with sigma of 0.01
 O1-H1
 0.85 with sigma of 0.01
 C102-H10
 1.906992 with sigma of 0.02
 Cu4-H10
 3.077491 with sigma of 0.02
 C112-H11A
 1.912863 with sigma of 0.02
 Cu4-H11A
 2.704114 with sigma of 0.02
 C52-H5
 1.929347 with sigma of 0.02
 Cu2-H5
 3.128236 with sigma of 0.02
 C42-H4
 1.905599 with sigma of 0.02
 Cu2-H4
 2.707278 with sigma of 0.02
 C82-H8
 1.908404 with sigma of 0.02
 Cu3-H8
 3.134538 with sigma of 0.02
 C72-H7
 1.897516 with sigma of 0.02
 Cu3-H7
 2.728809 with sigma of 0.02
 C22-H2
 1.913066 with sigma of 0.02
 Cu1-H2
 2.708558 with sigma of 0.02
 C12-H1
 1.913707 with sigma of 0.02
 Cu1-H1
 3.096232 with sigma of 0.02
 C72-C71A \\sim C72-C71
 with sigma of 0.02
 N7-C71A \\sim N7-C71
 with sigma of 0.02
 C71A-C73A \\sim C73-C71
 with sigma of 0.02
 C74-C73 \\sim C73A-C74A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C72) = Uanis(C71A) = Uanis(C71) = Uanis(C73A) = Uanis(C74A) = Uanis(C73)
= Uanis(C74)
4. Others
 Sof(H72C)=Sof(H72D)=Sof(C71A)=Sof(H71A)=Sof(C73A)=Sof(H73C)=Sof(H73D)=
 Sof(C74A)=Sof(H74D)=Sof(H74E)=Sof(H74F)=1-FVAR(1)
 Sof(H72A)=Sof(H72B)=Sof(C71)=Sof(H71)=Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(C74)=
 Sof(H74A)=Sof(H74B)=Sof(H74C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C11(H11), C21(H21), C31(H31), C41(H41), C51(H51), C61(H61), C81(H81),
 C91(H91), C101(H101), C111(H111), C121(H121), C71(H71), C71A(H71A)
5.b Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), N2(H2A,H2B), N3(H3A,H3B), N4(H4A,H4B), N5(H5A,H5B), N6(H6A,H6B),
 N7(H7A,H7B), N8(H8A,H8B), N9(H9A,H9B), N10(H10A,H10B), N11(H11B,H11C),
 N12(H12C,H12D), C12(H12A,H12B), C13(H13A,H13B), C22(H22A,H22B), C23(H23A,H23B),
  C32(H32A,H32B), C33(H33A,H33B), C42(H42A,H42B), C43(H43A,H43B), C52(H52A,
 H52B), C53(H53A,H53B), C62(H62A,H62B), C63(H63A,H63B), C72(H72A,H72B),
 C72(H72C,H72D), C82(H82A,H82B), C83(H83A,H83B), C92(H92A,H92B), C93(H93A,H93B),
  C102(H10C,H10D), C103(H10E,H10F), C112(H11D,H11E), C113(H11F,H11G), C122(H12E,
 H12F), C123(H12G,H12H), C73(H73A,H73B), C73A(H73C,H73D)
5.c Aromatic/amide H refined with riding coordinates:
 C131(H131), C132(H132), C133(H133), C134(H134), C136(H136), C137(H137),
 C141(H141), C142(H142), C143(H143), C144(H144), C146(H146), C147(H147),
 C151(H151), C152(H152), C153(H153), C154(H154), C156(H156), C157(H157),
 C161(H161), C162(H162), C163(H163), C164(H164), C166(H166), C167(H167),
 C171(H171), C172(H172), C173(H173), C174(H174), C176(H176), C177(H177),
 C181(H181), C182(H182), C183(H183), C184(H184), C186(H186), C187(H187),
 C191(H191), C192(H192), C193(H193), C194(H194), C196(H196), C197(H197),
 C201(H201), C202(H202), C203(H203), C204(H204), C206(H206), C207(H207)
5.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C24(H24A,H24B,H24C), C34(H34A,H34B,H34C), C44(H44A,H44B,
 H44C), C54(H54A,H54B,H54C), C64(H64A,H64B,H64C), C84(H84A,H84B,H84C), C94(H94A,
 H94B,H94C), C104(H10G,H10H,H10I), C114(H11H,H11I,H11J), C124(H12I,H12J,H12K),
 C74(H74A,H74B,H74C), C74A(H74D,H74E,H74F)
5.e Idealised tetrahedral OH refined as rotating group:
 O3(H3), O6(H6), O9(H9), O12(H12)
;
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.470
_oxdiff_exptl_absorpt_empirical_full_min 0.706
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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 1.27111(3) -0.23349(2) 0.22880(2) 0.03030(12) Uani 1 1 d D . . . .
Cu2 Cu 0.80112(3) -0.23083(2) 0.30483(2) 0.03570(13) Uani 1 1 d D . . . .
Cu3 Cu 0.26292(3) 0.48877(2) 0.53367(2) 0.03097(12) Uani 1 1 d D . . . .
Cu4 Cu -0.26376(3) 0.99450(2) 0.96928(2) 0.02891(12) Uani 1 1 d D . . . .
O1 O 1.38159(19) -0.23316(12) 0.16571(13) 0.0360(7) Uani 1 1 d D . . . .
H1 H 1.4244(17) -0.2588(9) 0.1525(16) 0.054 Uiso 1 1 d DR . . . .
O2 O 1.15600(18) -0.21537(12) 0.17564(13) 0.0344(6) Uani 1 1 d D . . . .
H2 H 1.1274(15) -0.1796(7) 0.1824(14) 0.052 Uiso 1 1 d DR . . . .
O3 O 1.2012(2) -0.20167(14) 0.32464(15) 0.0476(8) Uani 1 1 d . . . . .
H3 H 1.156663 -0.231325 0.311503 0.071 Uiso 1 1 calc GR . . . .
O4 O 0.9104(2) -0.25311(14) 0.35851(15) 0.0514(8) Uani 1 1 d D . . . .
H4 H 0.9384(17) -0.2893(7) 0.3500(15) 0.077 Uiso 1 1 d DR . . . .
O5 O 0.6894(2) -0.23494(13) 0.36765(14) 0.0424(7) Uani 1 1 d D . . . .
H5 H 0.6434(16) -0.2105(9) 0.3787(16) 0.064 Uiso 1 1 d DR . . . .
O6 O 0.8626(2) -0.26158(14) 0.20486(15) 0.0469(8) Uani 1 1 d . . . . .
H6 H 0.907417 -0.232033 0.219117 0.070 Uiso 1 1 calc GR . . . .
O7 O 0.3712(2) 0.45281(13) 0.57685(14) 0.0443(7) Uani 1 1 d D . . . .
H7 H 0.3983(17) 0.4167(8) 0.5628(13) 0.067 Uiso 1 1 d DR . . . .
O8 O 0.1461(2) 0.47681(13) 0.59121(14) 0.0426(7) Uani 1 1 d D . . . .
H8 H 0.1027(16) 0.5027(9) 0.6051(16) 0.064 Uiso 1 1 d DR . . . .
O9 O 0.3344(2) 0.48413(14) 0.44519(15) 0.0504(8) Uani 1 1 d . . . . .
H9 H 0.379972 0.512944 0.461628 0.076 Uiso 1 1 calc GR . . . .
O10 O -0.16535(19) 0.98611(12) 0.89862(13) 0.0374(7) Uani 1 1 d D . . . .
H10 H -0.1219(18) 0.9609(9) 0.8863(16) 0.056 Uiso 1 1 d DR . . . .
O11 O -0.38054(18) 1.00566(12) 0.91339(13) 0.0367(7) Uani 1 1 d D . . . .
H11A H -0.4112(15) 1.0408(7) 0.9182(15) 0.055 Uiso 1 1 d DR . . . .
O12 O -0.3221(2) 1.03720(14) 1.07322(16) 0.0498(8) Uani 1 1 d . . . . .
H12 H -0.362328 1.004814 1.059554 0.075 Uiso 1 1 calc GR . . . .
O13 O 1.5269(2) -0.30579(13) 0.18194(15) 0.0505(8) Uani 1 1 d . . . . .
O14 O 1.0826(2) -0.31889(13) 0.27434(15) 0.0516(9) Uani 1 1 d . . . . .
O15 O 0.9862(2) -0.14771(12) 0.25731(15) 0.0493(8) Uani 1 1 d . . . . .
O16 O 0.54579(19) -0.16053(12) 0.34608(13) 0.0425(7) Uani 1 1 d . . . . .
O17 O 0.54244(19) 0.40231(13) 0.48954(14) 0.0460(8) Uani 1 1 d . . . . .
O18 O 0.0081(2) 0.56171(14) 0.59194(16) 0.0597(9) Uani 1 1 d . . . . .
O19 O -0.01559(19) 0.91923(12) 0.92282(14) 0.0420(7) Uani 1 1 d . . . . .
O20 O -0.5621(2) 1.08114(13) 0.97175(16) 0.0534(9) Uani 1 1 d . . . . .
O131 O 1.4077(2) -0.37857(14) 0.17607(17) 0.0601(9) Uani 1 1 d . . . . .
O141 O 0.9677(2) -0.36168(13) 0.30736(16) 0.0541(9) Uani 1 1 d . . . . .
O151 O 1.10739(19) -0.10393(12) 0.23062(14) 0.0414(7) Uani 1 1 d . . . . .
O161 O 0.6688(2) -0.08778(13) 0.35716(15) 0.0487(8) Uani 1 1 d . . . . .
O171 O 0.4176(2) 0.34867(12) 0.50380(14) 0.0434(7) Uani 1 1 d . . . . .
O181 O 0.1393(2) 0.63151(14) 0.61362(16) 0.0549(9) Uani 1 1 d . . . . .
O191 O -0.12513(19) 0.84968(13) 0.93275(14) 0.0425(7) Uani 1 1 d . . . . .
O201 O -0.43337(19) 1.12004(12) 0.94865(14) 0.0425(8) Uani 1 1 d . . . . .
N1 N 1.3156(2) -0.13677(13) 0.25915(14) 0.0280(7) Uani 1 1 d . . . . .
H1A H 1.266545 -0.113494 0.268927 0.034 Uiso 1 1 calc R . . . .
H1B H 1.362189 -0.126186 0.292868 0.034 Uiso 1 1 calc R . . . .
N2 N 1.2140(2) -0.32688(14) 0.18334(15) 0.0351(8) Uani 1 1 d . . . . .
H2A H 1.260412 -0.352137 0.171789 0.042 Uiso 1 1 calc R . . . .
H2B H 1.186748 -0.341457 0.207930 0.042 Uiso 1 1 calc R . . . .
N3 N 1.3698(2) -0.25849(14) 0.28818(15) 0.0312(7) Uani 1 1 d . . . . .
H3A H 1.395574 -0.293948 0.267299 0.037 Uiso 1 1 calc R . . . .
H3B H 1.417022 -0.225698 0.306851 0.037 Uiso 1 1 calc R . . . .
N4 N 0.8644(2) -0.13869(15) 0.35310(18) 0.0468(10) Uani 1 1 d . . . . .
H4A H 0.891970 -0.123638 0.328933 0.056 Uiso 1 1 calc R . . . .
H4B H 0.819819 -0.112385 0.366154 0.056 Uiso 1 1 calc R . . . .
N5 N 0.7542(2) -0.32643(14) 0.26969(15) 0.0387(9) Uani 1 1 d . . . . .
H5A H 0.707370 -0.334304 0.236463 0.046 Uiso 1 1 calc R . . . .
H5B H 0.802414 -0.349609 0.257998 0.046 Uiso 1 1 calc R . . . .
N6 N 0.7019(2) -0.20154(15) 0.25005(16) 0.0400(9) Uani 1 1 d . . . . .
H6A H 0.654464 -0.233951 0.229887 0.048 Uiso 1 1 calc R . . . .
H6B H 0.676507 -0.167023 0.272908 0.048 Uiso 1 1 calc R . . . .
N7 N 0.3281(2) 0.57502(16) 0.59621(17) 0.0451(9) Uani 1 1 d D . . . .
H7A H 0.366379 0.594323 0.579965 0.054 Uiso 1 1 calc R . . A .
H7B H 0.284482 0.602009 0.609551 0.054 Uiso 1 1 calc R . . A .
N8 N 0.2060(2) 0.39480(14) 0.48713(15) 0.0368(8) Uani 1 1 d . . . . .
H8A H 0.159703 0.392956 0.455303 0.044 Uiso 1 1 calc R . . . .
H8B H 0.251607 0.370594 0.472502 0.044 Uiso 1 1 calc R . . . .
N9 N 0.1675(2) 0.53222(15) 0.48913(16) 0.0416(9) Uani 1 1 d . . . . .
H9A H 0.118157 0.502647 0.465273 0.050 Uiso 1 1 calc R . . . .
H9B H 0.144269 0.564157 0.516579 0.050 Uiso 1 1 calc R . . . .
N10 N -0.2226(2) 1.08992(14) 0.99067(15) 0.0323(8) Uani 1 1 d . . . . .
H10A H -0.271403 1.113407 1.000522 0.039 Uiso 1 1 calc R . . . .
H10B H -0.173637 1.103389 1.023255 0.039 Uiso 1 1 calc R . . . .
N11 N -0.3197(2) 0.90010(14) 0.93339(15) 0.0312(7) Uani 1 1 d . . . . .
H11B H -0.273547 0.874251 0.922622 0.037 Uiso 1 1 calc R . . . .
H11C H -0.343571 0.889467 0.961394 0.037 Uiso 1 1 calc R . . . .
N12 N -0.1581(2) 0.97771(14) 1.03069(14) 0.0301(7) Uani 1 1 d . . . . .
H12C H -0.131445 0.942016 1.011206 0.036 Uiso 1 1 calc R . . . .
H12D H -0.112410 1.011665 1.045545 0.036 Uiso 1 1 calc R . . . .
N13 N 1.6359(2) -0.40735(15) 0.13791(16) 0.0372(8) Uani 1 1 d . . . . .
N14 N 1.1596(2) -0.43606(15) 0.24267(17) 0.0389(8) Uani 1 1 d . . . . .
N15 N 0.9283(2) -0.02610(14) 0.30861(16) 0.0342(8) Uani 1 1 d . . . . .
N16 N 0.4388(2) -0.05562(15) 0.38813(15) 0.0369(8) Uani 1 1 d . . . . .
N17 N 0.5795(2) 0.28842(15) 0.40474(16) 0.0348(8) Uani 1 1 d . . . . .
N18 N -0.0869(2) 0.66801(17) 0.64991(17) 0.0432(9) Uani 1 1 d . . . . .
N19 N 0.0985(2) 0.81895(14) 0.88772(15) 0.0308(7) Uani 1 1 d . . . . .
N20 N -0.6343(2) 1.19944(14) 0.99564(15) 0.0332(8) Uani 1 1 d . . . . .
C11 C 1.3526(3) -0.12041(17) 0.21061(19) 0.0320(9) Uani 1 1 d . . . . .
H11 H 1.298119 -0.128492 0.175743 0.038 Uiso 1 1 calc R . . . .
C12 C 1.4262(3) -0.16658(18) 0.1884(2) 0.0357(10) Uani 1 1 d D . . . .
H12A H 1.449520 -0.157347 0.155810 0.043 Uiso 1 1 calc R . . . .
H12B H 1.480923 -0.160437 0.221998 0.043 Uiso 1 1 calc R . . . .
C13 C 1.3946(3) -0.04891(17) 0.2310(2) 0.0377(10) Uani 1 1 d . . . . .
H13A H 1.448292 -0.039895 0.265816 0.045 Uiso 1 1 calc R . . . .
H13B H 1.419763 -0.042854 0.197678 0.045 Uiso 1 1 calc R . . . .
C14 C 1.3221(3) 0.00063(18) 0.2493(2) 0.0439(11) Uani 1 1 d . . . . .
H14A H 1.265772 -0.010417 0.216610 0.066 Uiso 1 1 calc GR . . . .
H14B H 1.350872 0.044033 0.256740 0.066 Uiso 1 1 calc GR . . . .
H14C H 1.303905 -0.000422 0.286089 0.066 Uiso 1 1 calc GR . . . .
C21 C 1.1408(3) -0.33105(19) 0.1286(2) 0.0416(11) Uani 1 1 d . . . . .
H21 H 1.174632 -0.328032 0.096879 0.050 Uiso 1 1 calc R . . . .
C22 C 1.0850(3) -0.27158(18) 0.1472(2) 0.0396(10) Uani 1 1 d D . . . .
H22A H 1.042648 -0.268296 0.111392 0.048 Uiso 1 1 calc R . . . .
H22B H 1.046178 -0.274779 0.176020 0.048 Uiso 1 1 calc R . . . .
C23 C 1.0724(4) -0.3942(2) 0.1011(2) 0.0602(14) Uani 1 1 d . . . . .
H23A H 1.023634 -0.391188 0.067769 0.072 Uiso 1 1 calc R . . . .
H23B H 1.039591 -0.398114 0.132467 0.072 Uiso 1 1 calc R . . . .
C24 C 1.1230(4) -0.4569(2) 0.0763(3) 0.0722(16) Uani 1 1 d . . . . .
H24A H 1.157648 -0.452770 0.046393 0.108 Uiso 1 1 calc GR . . . .
H24B H 1.075387 -0.494499 0.057430 0.108 Uiso 1 1 calc GR . . . .
H24C H 1.167321 -0.462398 0.109773 0.108 Uiso 1 1 calc GR . . . .
C31 C 1.3260(3) -0.2727(2) 0.3356(2) 0.0487(12) Uani 1 1 d . . . . .
H31 H 1.276665 -0.310367 0.313634 0.058 Uiso 1 1 calc R . . . .
C32 C 1.2752(4) -0.2159(2) 0.3665(2) 0.0547(13) Uani 1 1 d . . . . .
H32A H 1.246966 -0.225217 0.397328 0.066 Uiso 1 1 calc R . . . .
H32B H 1.321966 -0.177313 0.387476 0.066 Uiso 1 1 calc R . . . .
C33 C 1.3989(3) -0.2927(2) 0.3803(2) 0.0539(13) Uani 1 1 d . . . . .
H33A H 1.458527 -0.263714 0.392479 0.065 Uiso 1 1 calc R . . . .
H33B H 1.373880 -0.287085 0.417094 0.065 Uiso 1 1 calc R . . . .
C34 C 1.4207(3) -0.3634(2) 0.3528(2) 0.0574(14) Uani 1 1 d . . . . .
H34A H 1.444214 -0.369440 0.315926 0.086 Uiso 1 1 calc GR . . . .
H34B H 1.362744 -0.392436 0.343164 0.086 Uiso 1 1 calc GR . . . .
H34C H 1.468904 -0.373002 0.382000 0.086 Uiso 1 1 calc GR . . . .
C41 C 0.9381(4) -0.1377(2) 0.4065(3) 0.087(2) Uani 1 1 d . . . . .
H41 H 0.903947 -0.138223 0.438802 0.105 Uiso 1 1 calc R . . . .
C42 C 0.9834(4) -0.1990(2) 0.3883(3) 0.086(2) Uani 1 1 d D . . . .
H42A H 1.025399 -0.197820 0.360537 0.103 Uiso 1 1 calc R . . . .
H42B H 1.022396 -0.203982 0.424428 0.103 Uiso 1 1 calc R . . . .
C43 C 1.0125(5) -0.0782(3) 0.4341(3) 0.095(2) Uani 1 1 d . . . . .
H43A H 1.044044 -0.075153 0.401991 0.113 Uiso 1 1 calc R . . . .
H43B H 0.978996 -0.039135 0.447440 0.113 Uiso 1 1 calc R . . . .
C44 C 1.0886(7) -0.0772(4) 0.4872(4) 0.192(5) Uani 1 1 d . . . . .
H44A H 1.133856 -0.107759 0.472571 0.288 Uiso 1 1 calc GR . . . .
H44B H 1.059125 -0.089595 0.515624 0.288 Uiso 1 1 calc GR . . . .
H44C H 1.121764 -0.033635 0.507630 0.288 Uiso 1 1 calc GR . . . .
C51 C 0.7172(3) -0.34799(19) 0.3144(2) 0.0452(11) Uani 1 1 d . . . . .
H51 H 0.772096 -0.343202 0.348243 0.054 Uiso 1 1 calc R . . . .
C52 C 0.6460(3) -0.3032(2) 0.3411(2) 0.0495(13) Uani 1 1 d D . . . .
H52A H 0.589616 -0.307531 0.309158 0.059 Uiso 1 1 calc R . . . .
H52B H 0.625222 -0.315697 0.372820 0.059 Uiso 1 1 calc R . . . .
C53 C 0.6743(3) -0.42009(19) 0.2889(2) 0.0502(12) Uani 1 1 d . . . . .
H53A H 0.619950 -0.426292 0.255074 0.060 Uiso 1 1 calc R . . . .
H53B H 0.650090 -0.429940 0.320857 0.060 Uiso 1 1 calc R . . . .
C54 C 0.7469(4) -0.4687(2) 0.2660(2) 0.0635(15) Uani 1 1 d . . . . .
H54A H 0.773102 -0.458238 0.235384 0.095 Uiso 1 1 calc GR . . . .
H54B H 0.714867 -0.512685 0.248263 0.095 Uiso 1 1 calc GR . . . .
H54C H 0.798294 -0.465499 0.299953 0.095 Uiso 1 1 calc GR . . . .
C61 C 0.7461(4) -0.1832(2) 0.2050(2) 0.0537(13) Uani 1 1 d . . . . .
H61 H 0.801275 -0.150469 0.229233 0.064 Uiso 1 1 calc R . . . .
C62 C 0.7880(3) -0.2439(2) 0.1671(2) 0.0477(12) Uani 1 1 d . . . . .
H62A H 0.737331 -0.280352 0.147426 0.057 Uiso 1 1 calc R . . . .
H62B H 0.812995 -0.234789 0.135020 0.057 Uiso 1 1 calc R . . . .
C63 C 0.6834(4) -0.1523(2) 0.1689(3) 0.0656(16) Uani 1 1 d . . . . .
H63A H 0.623410 -0.180887 0.149471 0.079 Uiso 1 1 calc R . . . .
H63B H 0.714160 -0.149835 0.136281 0.079 Uiso 1 1 calc R . . . .
C64 C 0.6588(3) -0.08394(19) 0.2037(2) 0.0470(12) Uani 1 1 d . . . . .
H64A H 0.610115 -0.071052 0.177176 0.071 Uiso 1 1 calc GR . . . .
H64B H 0.715741 -0.053186 0.216927 0.071 Uiso 1 1 calc GR . . . .
H64C H 0.634896 -0.084277 0.239014 0.071 Uiso 1 1 calc GR . . . .
C72 C 0.4442(3) 0.5040(2) 0.6157(2) 0.0530(8) Uani 1 1 d D . . . .
H72A H 0.482284 0.518586 0.591659 0.064 Uiso 0.733(4) 1 calc R . P B 1
H72B H 0.486896 0.489642 0.644633 0.064 Uiso 0.733(4) 1 calc R . P B 1
H72C H 0.494300 0.505478 0.593024 0.064 Uiso 0.267(4) 1 calc R . P B 2
H72D H 0.473133 0.492497 0.650626 0.064 Uiso 0.267(4) 1 calc R . P B 2
C81 C 0.1651(3) 0.36764(18) 0.5276(2) 0.0415(11) Uani 1 1 d . . . . .
H81 H 0.218723 0.367632 0.560405 0.050 Uiso 1 1 calc R . . . .
C82 C 0.0963(3) 0.41269(19) 0.5579(2) 0.0455(11) Uani 1 1 d D . . . .
H82A H 0.042381 0.414759 0.526818 0.055 Uiso 1 1 calc R . . . .
H82B H 0.070989 0.395952 0.585696 0.055 Uiso 1 1 calc R . . . .
C83 C 0.1176(3) 0.29724(18) 0.4959(2) 0.0492(12) Uani 1 1 d . . . . .
H83A H 0.087377 0.285034 0.524617 0.059 Uiso 1 1 calc R . . . .
H83B H 0.067048 0.295271 0.461323 0.059 Uiso 1 1 calc R . . . .
C84 C 0.1872(3) 0.2476(2) 0.4728(2) 0.0577(14) Uani 1 1 d . . . . .
H84A H 0.213928 0.257365 0.442127 0.086 Uiso 1 1 calc GR . . . .
H84B H 0.153349 0.204086 0.455167 0.086 Uiso 1 1 calc GR . . . .
H84C H 0.238338 0.249856 0.506613 0.086 Uiso 1 1 calc GR . . . .
C91 C 0.2132(5) 0.5604(3) 0.4506(3) 0.0761(19) Uani 1 1 d . . . . .
H91 H 0.269842 0.586949 0.480920 0.091 Uiso 1 1 calc R . . . .
C92 C 0.2610(4) 0.5065(2) 0.4096(2) 0.0561(13) Uani 1 1 d . . . . .
H92A H 0.212775 0.469921 0.384076 0.067 Uiso 1 1 calc R . . . .
H92B H 0.289087 0.522986 0.382531 0.067 Uiso 1 1 calc R . . . .
C93 C 0.1731(7) 0.6062(3) 0.4306(4) 0.163(5) Uani 1 1 d . . . . .
H93A H 0.112667 0.584482 0.402532 0.195 Uiso 1 1 calc R . . . .
H93B H 0.214745 0.615362 0.405633 0.195 Uiso 1 1 calc R . . . .
C94 C 0.1510(4) 0.6697(2) 0.4691(3) 0.0771(18) Uani 1 1 d . . . . .
H94A H 0.102338 0.685757 0.445404 0.116 Uiso 1 1 calc GR . . . .
H94B H 0.208454 0.700224 0.484312 0.116 Uiso 1 1 calc GR . . . .
H94C H 0.127719 0.665226 0.503256 0.116 Uiso 1 1 calc GR . . . .
C101 C -0.1919(3) 1.10117(19) 0.93751(19) 0.0369(10) Uani 1 1 d . . . . .
H101 H -0.249429 1.092140 0.904458 0.044 Uiso 1 1 calc R . . . .
C102 C -0.1225(3) 1.05253(19) 0.9141(2) 0.0415(11) Uani 1 1 d D . . . .
H10C H -0.105596 1.057412 0.877882 0.050 Uiso 1 1 calc R . . . .
H10D H -0.063777 1.061209 0.945421 0.050 Uiso 1 1 calc R . . . .
C103 C -0.1482(3) 1.17199(19) 0.9528(2) 0.0412(11) Uani 1 1 d . . . . .
H10E H -0.090786 1.181434 0.985295 0.049 Uiso 1 1 calc R . . . .
H10F H -0.127944 1.174677 0.916681 0.049 Uiso 1 1 calc R . . . .
C104 C -0.2151(3) 1.2247(2) 0.9731(2) 0.0533(13) Uani 1 1 d . . . . .
H10G H -0.264921 1.221948 0.938443 0.080 Uiso 1 1 calc GR . . . .
H10H H -0.178845 1.267391 0.989170 0.080 Uiso 1 1 calc GR . . . .
H10I H -0.243983 1.218212 1.004505 0.080 Uiso 1 1 calc GR . . . .
C111 C -0.3973(3) 0.88982(18) 0.8786(2) 0.0392(10) Uani 1 1 d . . . . .
H111 H -0.365990 0.887923 0.844529 0.047 Uiso 1 1 calc R . . . .
C112 C -0.4514(3) 0.94979(18) 0.8920(2) 0.0433(11) Uani 1 1 d D . . . .
H11D H -0.495730 0.948558 0.854999 0.052 Uiso 1 1 calc R . . . .
H11E H -0.488130 0.951851 0.923269 0.052 Uiso 1 1 calc R . . . .
C113 C -0.4626(3) 0.82731(19) 0.8583(2) 0.0498(12) Uani 1 1 d . . . . .
H11F H -0.511591 0.825251 0.822913 0.060 Uiso 1 1 calc R . . . .
H11G H -0.495415 0.828539 0.891188 0.060 Uiso 1 1 calc R . . . .
C114 C -0.4120(4) 0.7652(2) 0.8414(2) 0.0585(13) Uani 1 1 d . . . . .
H11H H -0.378311 0.763740 0.809294 0.088 Uiso 1 1 calc GR . . . .
H11I H -0.458893 0.727340 0.827101 0.088 Uiso 1 1 calc GR . . . .
H11J H -0.366590 0.765107 0.876908 0.088 Uiso 1 1 calc GR . . . .
C121 C -0.1926(3) 0.9680(2) 1.0835(2) 0.0454(11) Uani 1 1 d . . . . .
H121 H -0.242221 0.930144 1.065837 0.054 Uiso 1 1 calc R . . . .
C122 C -0.2405(4) 1.0260(2) 1.1140(2) 0.0544(13) Uani 1 1 d . . . . .
H12E H -0.262436 1.020088 1.148456 0.065 Uiso 1 1 calc R . . . .
H12F H -0.193688 1.064731 1.130391 0.065 Uiso 1 1 calc R . . . .
C123 C -0.1132(3) 0.9513(2) 1.1276(2) 0.0496(12) Uani 1 1 d . . . . .
H12G H -0.055453 0.981405 1.137115 0.060 Uiso 1 1 calc R . . . .
H12H H -0.134151 0.957546 1.165815 0.060 Uiso 1 1 calc R . . . .
C124 C -0.0890(3) 0.8819(2) 1.1010(2) 0.0531(13) Uani 1 1 d . . . . .
H12I H -0.069342 0.875292 1.062827 0.080 Uiso 1 1 calc GR . . . .
H12J H -0.144980 0.851890 1.093802 0.080 Uiso 1 1 calc GR . . . .
H12K H -0.037370 0.874114 1.129465 0.080 Uiso 1 1 calc GR . . . .
C130 C 1.6870(3) -0.4583(2) 0.1142(2) 0.0391(10) Uani 1 1 d . . . . .
C131 C 1.7864(3) -0.4450(2) 0.1173(2) 0.0478(12) Uani 1 1 d . . . . .
H131 H 1.814779 -0.401667 0.134005 0.057 Uiso 1 1 calc R . . . .
C132 C 1.8416(4) -0.4951(2) 0.0961(3) 0.0608(15) Uani 1 1 d . . . . .
H132 H 1.907289 -0.485462 0.099072 0.073 Uiso 1 1 calc R . . . .
C133 C 1.8006(4) -0.5604(2) 0.0701(3) 0.0733(17) Uani 1 1 d . . . . .
H133 H 1.838615 -0.593824 0.054792 0.088 Uiso 1 1 calc R . . . .
C134 C 1.7056(4) -0.5755(2) 0.0669(3) 0.0741(17) Uani 1 1 d . . . . .
H134 H 1.678949 -0.619219 0.050214 0.089 Uiso 1 1 calc R . . . .
C135 C 1.6471(4) -0.5247(2) 0.0891(2) 0.0566(13) Uani 1 1 d . . . . .
C136 C 1.5479(4) -0.5370(2) 0.0897(3) 0.0776(18) Uani 1 1 d . . . . .
H136 H 1.518253 -0.579958 0.074690 0.093 Uiso 1 1 calc R . . . .
C137 C 1.4969(4) -0.4854(2) 0.1125(3) 0.0679(16) Uani 1 1 d . . . . .
H137 H 1.431693 -0.492774 0.112166 0.081 Uiso 1 1 calc R . . . .
C138 C 1.5439(3) -0.4203(2) 0.1368(2) 0.0444(11) Uani 1 1 d . . . . .
C139 C 1.4878(3) -0.3634(2) 0.1669(2) 0.0433(11) Uani 1 1 d . . . . .
C140 C 1.1997(3) -0.49437(19) 0.2293(2) 0.0389(10) Uani 1 1 d . . . . .
C141 C 1.2826(3) -0.5004(2) 0.2040(2) 0.0510(12) Uani 1 1 d . . . . .
H141 H 1.309823 -0.464795 0.197284 0.061 Uiso 1 1 calc R . . . .
C142 C 1.3235(4) -0.5585(2) 0.1893(2) 0.0608(14) Uani 1 1 d . . . . .
H142 H 1.377969 -0.562341 0.172018 0.073 Uiso 1 1 calc R . . . .
C143 C 1.2841(4) -0.6124(2) 0.2000(2) 0.0586(14) Uani 1 1 d . . . . .
H143 H 1.312394 -0.651696 0.189284 0.070 Uiso 1 1 calc R . . . .
C144 C 1.2055(4) -0.6079(2) 0.2256(2) 0.0509(12) Uani 1 1 d . . . . .
H144 H 1.181813 -0.643603 0.233727 0.061 Uiso 1 1 calc R . . . .
C145 C 1.1588(3) -0.54931(19) 0.2402(2) 0.0409(10) Uani 1 1 d . . . . .
C146 C 1.0763(3) -0.5412(2) 0.2654(2) 0.0467(12) Uani 1 1 d . . . . .
H146 H 1.048943 -0.575415 0.274178 0.056 Uiso 1 1 calc R . . . .
C147 C 1.0358(3) -0.48333(19) 0.2772(2) 0.0438(11) Uani 1 1 d . . . . .
H147 H 0.979674 -0.477979 0.292737 0.053 Uiso 1 1 calc R . . . .
C148 C 1.0807(3) -0.43150(18) 0.2652(2) 0.0366(10) Uani 1 1 d . . . . .
C149 C 1.0403(3) -0.36451(19) 0.2835(2) 0.0400(10) Uani 1 1 d . . . . .
C150 C 0.9030(3) 0.03526(18) 0.33766(19) 0.0338(9) Uani 1 1 d . . . . .
C151 C 0.8153(3) 0.0415(2) 0.3588(2) 0.0466(12) Uani 1 1 d . . . . .
H151 H 0.775109 0.003921 0.352095 0.056 Uiso 1 1 calc R . . . .
C152 C 0.7894(3) 0.1020(2) 0.3887(2) 0.0524(12) Uani 1 1 d . . . . .
H152 H 0.731322 0.105484 0.402079 0.063 Uiso 1 1 calc R . . . .
C153 C 0.8496(4) 0.1591(2) 0.3995(2) 0.0542(13) Uani 1 1 d . . . . .
H153 H 0.831292 0.200222 0.420327 0.065 Uiso 1 1 calc R . . . .
C154 C 0.9338(4) 0.1552(2) 0.3802(2) 0.0561(13) Uani 1 1 d . . . . .
H154 H 0.972627 0.193676 0.387842 0.067 Uiso 1 1 calc R . . . .
C155 C 0.9642(3) 0.09349(19) 0.3484(2) 0.0400(10) Uani 1 1 d . . . . .
C156 C 1.0496(3) 0.0854(2) 0.3256(2) 0.0448(11) Uani 1 1 d . . . . .
H156 H 1.090615 0.122157 0.330936 0.054 Uiso 1 1 calc R . . . .
C157 C 1.0724(3) 0.0240(2) 0.2957(2) 0.0425(11) Uani 1 1 d . . . . .
H157 H 1.128587 0.018392 0.280130 0.051 Uiso 1 1 calc R . . . .
C158 C 1.0093(3) -0.03144(18) 0.28848(19) 0.0326(9) Uani 1 1 d . . . . .
C159 C 1.0357(3) -0.10015(19) 0.2563(2) 0.0357(10) Uani 1 1 d . . . . .
C160 C 0.3911(3) -0.0045(2) 0.4188(2) 0.0386(10) Uani 1 1 d . . . . .
C161 C 0.2891(3) -0.0149(2) 0.4098(2) 0.0528(12) Uani 1 1 d . . . . .
H161 H 0.255409 -0.054718 0.382619 0.063 Uiso 1 1 calc R . . . .
C162 C 0.2408(4) 0.0349(3) 0.4419(2) 0.0608(14) Uani 1 1 d . . . . .
H162 H 0.173986 0.028262 0.436373 0.073 Uiso 1 1 calc R . . . .
C163 C 0.2900(4) 0.0952(3) 0.4828(3) 0.0646(16) Uani 1 1 d . . . . .
H163 H 0.255893 0.128060 0.504539 0.078 Uiso 1 1 calc R . . . .
C164 C 0.3867(4) 0.1060(2) 0.4909(2) 0.0550(13) Uani 1 1 d . . . . .
H164 H 0.418434 0.146573 0.517849 0.066 Uiso 1 1 calc R . . . .
C165 C 0.4406(3) 0.0572(2) 0.4595(2) 0.0416(11) Uani 1 1 d . . . . .
C166 C 0.5412(4) 0.06519(19) 0.4664(2) 0.0456(12) Uani 1 1 d . . . . .
H166 H 0.576350 0.105001 0.492489 0.055 Uiso 1 1 calc R . . . .
C167 C 0.5876(3) 0.01464(19) 0.43498(19) 0.0389(10) Uani 1 1 d . . . . .
H167 H 0.654238 0.019718 0.438724 0.047 Uiso 1 1 calc R . . . .
C168 C 0.5326(3) -0.04587(18) 0.39642(18) 0.0338(9) Uani 1 1 d . . . . .
C169 C 0.5862(3) -0.10248(19) 0.36382(18) 0.0337(9) Uani 1 1 d . . . . .
C170 C 0.5951(3) 0.23131(18) 0.3612(2) 0.0353(10) Uani 1 1 d . . . . .
C171 C 0.6673(3) 0.2324(2) 0.3273(2) 0.0463(12) Uani 1 1 d . . . . .
H171 H 0.704190 0.271884 0.335795 0.056 Uiso 1 1 calc R . . . .
C172 C 0.6839(3) 0.1770(2) 0.2826(2) 0.0500(12) Uani 1 1 d . . . . .
H172 H 0.731151 0.179192 0.260607 0.060 Uiso 1 1 calc R . . . .
C173 C 0.6301(3) 0.1165(2) 0.2696(2) 0.0480(12) Uani 1 1 d . . . . .
H173 H 0.641606 0.078745 0.238975 0.058 Uiso 1 1 calc R . . . .
C174 C 0.5613(3) 0.11328(19) 0.3018(2) 0.0431(11) Uani 1 1 d . . . . .
H174 H 0.526982 0.072821 0.293327 0.052 Uiso 1 1 calc R . . . .
C175 C 0.5404(3) 0.16989(18) 0.3480(2) 0.0371(10) Uani 1 1 d . . . . .
C176 C 0.4696(3) 0.17033(19) 0.3823(2) 0.0390(10) Uani 1 1 d . . . . .
H176 H 0.433696 0.131132 0.376204 0.047 Uiso 1 1 calc R . . . .
C177 C 0.4529(3) 0.22759(19) 0.4246(2) 0.0393(10) Uani 1 1 d . . . . .
H177 H 0.404312 0.227996 0.446329 0.047 Uiso 1 1 calc R . . . .
C178 C 0.5104(3) 0.28687(18) 0.43525(19) 0.0327(9) Uani 1 1 d . . . . .
C179 C 0.4895(3) 0.35168(18) 0.47993(19) 0.0324(9) Uani 1 1 d . . . . .
C180 C -0.1272(3) 0.7209(3) 0.6857(2) 0.0517(13) Uani 1 1 d . . . . .
C181 C -0.2304(4) 0.7158(3) 0.6747(3) 0.0842(19) Uani 1 1 d . . . . .
H181 H -0.268165 0.678183 0.646111 0.101 Uiso 1 1 calc R . . . .
C182 C -0.2719(5) 0.7708(4) 0.7095(4) 0.099(3) Uani 1 1 d . . . . .
H182 H -0.338856 0.769954 0.702934 0.119 Uiso 1 1 calc R . . . .
C183 C -0.2148(7) 0.8265(4) 0.7534(4) 0.109(3) Uani 1 1 d . . . . .
H183 H -0.244457 0.861709 0.775949 0.130 Uiso 1 1 calc R . . . .
C184 C -0.1195(6) 0.8300(3) 0.7635(3) 0.085(2) Uani 1 1 d . . . . .
H184 H -0.083438 0.867529 0.793352 0.102 Uiso 1 1 calc R . . . .
C185 C -0.0708(4) 0.7783(2) 0.7301(2) 0.0561(14) Uani 1 1 d . . . . .
C186 C 0.0301(4) 0.7803(2) 0.7378(2) 0.0541(13) Uani 1 1 d . . . . .
H186 H 0.069827 0.816688 0.766775 0.065 Uiso 1 1 calc R . . . .
C187 C 0.0686(3) 0.7285(2) 0.7025(2) 0.0442(11) Uani 1 1 d . . . . .
H187 H 0.135427 0.729479 0.707207 0.053 Uiso 1 1 calc R . . . .
C188 C 0.0093(3) 0.67309(19) 0.65850(19) 0.0336(9) Uani 1 1 d . . . . .
C189 C 0.0563(3) 0.6171(2) 0.6179(2) 0.0410(10) Uani 1 1 d . . . . .
C190 C 0.1512(3) 0.76748(18) 0.8661(2) 0.0355(10) Uani 1 1 d . . . . .
C191 C 0.2459(3) 0.7819(2) 0.8592(2) 0.0472(12) Uani 1 1 d . . . . .
H191 H 0.271580 0.825487 0.871175 0.057 Uiso 1 1 calc R . . . .
C192 C 0.2990(4) 0.7322(2) 0.8352(3) 0.0669(16) Uani 1 1 d . . . . .
H192 H 0.360421 0.742138 0.829953 0.080 Uiso 1 1 calc R . . . .
C193 C 0.2628(4) 0.6660(2) 0.8181(3) 0.0759(18) Uani 1 1 d . . . . .
H193 H 0.300028 0.632370 0.801876 0.091 Uiso 1 1 calc R . . . .
C194 C 0.1729(3) 0.6516(2) 0.8256(3) 0.0619(15) Uani 1 1 d . . . . .
H194 H 0.148947 0.607710 0.814177 0.074 Uiso 1 1 calc R . . . .
C195 C 0.1152(3) 0.70138(19) 0.8502(2) 0.0433(11) Uani 1 1 d . . . . .
C196 C 0.0215(3) 0.6895(2) 0.8593(2) 0.0473(12) Uani 1 1 d . . . . .
H196 H -0.004330 0.646572 0.850635 0.057 Uiso 1 1 calc R . . . .
C197 C -0.0307(3) 0.74062(19) 0.8806(2) 0.0421(11) Uani 1 1 d . . . . .
H197 H -0.092757 0.733094 0.886198 0.051 Uiso 1 1 calc R . . . .
C198 C 0.0104(3) 0.80564(18) 0.89409(18) 0.0329(9) Uani 1 1 d . . . . .
C199 C -0.0478(3) 0.86311(19) 0.91894(18) 0.0339(9) Uani 1 1 d . . . . .
C200 C -0.6742(3) 1.25740(18) 1.00253(19) 0.0337(9) Uani 1 1 d . . . . .
C201 C -0.7631(3) 1.2656(2) 1.0215(2) 0.0438(11) Uani 1 1 d . . . . .
H201 H -0.791852 1.232529 1.031195 0.053 Uiso 1 1 calc R . . . .
C202 C -0.8072(4) 1.3210(2) 1.0260(2) 0.0552(13) Uani 1 1 d . . . . .
H202 H -0.866505 1.325394 1.037842 0.066 Uiso 1 1 calc R . . . .
C203 C -0.7633(4) 1.3722(2) 1.0125(2) 0.0572(14) Uani 1 1 d . . . . .
H203 H -0.793584 1.410350 1.016304 0.069 Uiso 1 1 calc R . . . .
C204 C -0.6787(3) 1.3664(2) 0.9945(2) 0.0494(12) Uani 1 1 d . . . . .
H204 H -0.651434 1.400330 0.985265 0.059 Uiso 1 1 calc R . . . .
C205 C -0.6299(3) 1.30916(18) 0.98917(19) 0.0371(10) Uani 1 1 d . . . . .
C206 C -0.5410(3) 1.29945(18) 0.97044(19) 0.0399(11) Uani 1 1 d . . . . .
H206 H -0.509916 1.332012 0.961301 0.048 Uiso 1 1 calc R . . . .
C207 C -0.5006(3) 1.24231(18) 0.96568(19) 0.0374(10) Uani 1 1 d . . . . .
H207 H -0.440810 1.236014 0.954704 0.045 Uiso 1 1 calc R . . . .
C208 C -0.5515(3) 1.19264(17) 0.97782(18) 0.0317(9) Uani 1 1 d . . . . .
C209 C -0.5130(3) 1.12546(18) 0.9654(2) 0.0354(10) Uani 1 1 d . . . . .
C71 C 0.3874(5) 0.5587(3) 0.6490(3) 0.0530(8) Uani 0.733(4) 1 d D . P B 1
H71 H 0.344092 0.541685 0.669290 0.064 Uiso 0.733(4) 1 calc R . P B 1
C73 C 0.4569(4) 0.6164(3) 0.6969(3) 0.0530(8) Uani 0.733(4) 1 d D . P B 1
H73A H 0.422652 0.655438 0.706937 0.064 Uiso 0.733(4) 1 calc R . P B 1
H73B H 0.475426 0.606703 0.734212 0.064 Uiso 0.733(4) 1 calc R . P B 1
C74 C 0.5482(4) 0.6320(3) 0.6771(3) 0.0530(8) Uani 0.733(4) 1 d D . P B 1
H74A H 0.531071 0.638288 0.638469 0.080 Uiso 0.733(4) 1 calc GR . P B 1
H74B H 0.587393 0.596052 0.672594 0.080 Uiso 0.733(4) 1 calc GR . P B 1
H74C H 0.583854 0.671457 0.707785 0.080 Uiso 0.733(4) 1 calc GR . P B 1
C71A C 0.4129(11) 0.5721(7) 0.6398(7) 0.0530(8) Uani 0.267(4) 1 d D . P B 2
H71A H 0.464803 0.606651 0.647117 0.064 Uiso 0.267(4) 1 calc R . P B 2
C73A C 0.3744(11) 0.5804(8) 0.6944(7) 0.0530(8) Uani 0.267(4) 1 d D . P B 2
H73C H 0.322418 0.545972 0.685144 0.064 Uiso 0.267(4) 1 calc R . P B 2
H73D H 0.348619 0.622664 0.707836 0.064 Uiso 0.267(4) 1 calc R . P B 2
C74A C 0.4561(11) 0.5768(8) 0.7455(8) 0.0530(8) Uani 0.267(4) 1 d D . P B 2
H74D H 0.489539 0.538926 0.729348 0.080 Uiso 0.267(4) 1 calc GR . P B 2
H74E H 0.429175 0.573199 0.778782 0.080 Uiso 0.267(4) 1 calc GR . P B 2
H74F H 0.500587 0.615958 0.760465 0.080 Uiso 0.267(4) 1 calc GR . P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
O2 Cu1 O1 96.83(10) . . ?
O2 Cu1 N1 87.31(11) . . ?
O2 Cu1 N3 169.96(10) . . ?
N1 Cu1 O1 79.28(10) . . ?
N1 Cu1 N3 98.27(12) . . ?
N2 Cu1 O1 96.52(11) . . ?
N2 Cu1 O2 82.58(12) . . ?
N2 Cu1 N1 168.55(13) . . ?
N2 Cu1 N3 92.53(13) . . ?
N3 Cu1 O1 92.42(11) . . ?
O4 Cu2 O5 93.55(12) . . ?
O4 Cu2 N4 82.18(14) . . ?
O4 Cu2 N6 173.80(12) . . ?
N4 Cu2 O5 98.48(12) . . ?
N5 Cu2 O4 87.25(13) . . ?
N5 Cu2 O5 79.26(11) . . ?
N5 Cu2 N4 169.05(15) . . ?
N5 Cu2 N6 97.55(14) . . ?
N6 Cu2 O5 91.21(11) . . ?
N6 Cu2 N4 93.20(14) . . ?
O7 Cu3 O8 96.88(11) . . ?
O7 Cu3 N9 172.78(12) . . ?
N7 Cu3 O7 82.46(13) . . ?
N7 Cu3 O8 95.11(12) . . ?
N7 Cu3 N8 166.75(14) . . ?
N7 Cu3 N9 93.22(14) . . ?
N8 Cu3 O7 87.00(12) . . ?
N8 Cu3 O8 78.16(11) . . ?
N8 Cu3 N9 98.04(14) . . ?
N9 Cu3 O8 89.24(12) . . ?
O11 Cu4 O10 93.29(11) . . ?
O11 Cu4 N10 87.30(12) . . ?
O11 Cu4 N11 82.78(11) . . ?
O11 Cu4 N12 172.24(11) . . ?
N10 Cu4 O10 80.26(11) . . ?
N10 Cu4 N11 169.23(13) . . ?
N10 Cu4 N12 97.51(13) . . ?
N11 Cu4 O10 96.09(11) . . ?
N11 Cu4 N12 92.81(12) . . ?
N12 Cu4 O10 93.53(11) . . ?
C12 O1 Cu1 105.4(2) . . ?
C22 O2 Cu1 111.8(2) . . ?
C42 O4 Cu2 111.3(3) . . ?
C52 O5 Cu2 103.8(2) . . ?
C72 O7 Cu3 110.9(2) . . ?
C82 O8 Cu3 105.3(2) . . ?
C102 O10 Cu4 104.9(2) . . ?
C112 O11 Cu4 111.7(2) . . ?
C11 N1 Cu1 110.1(2) . . ?
C21 N2 Cu1 109.7(2) . . ?
C31 N3 Cu1 111.8(2) . . ?
C41 N4 Cu2 110.4(3) . . ?
C51 N5 Cu2 111.7(3) . . ?
C61 N6 Cu2 110.7(3) . . ?
C71 N7 Cu3 105.9(3) . . ?
C71A N7 Cu3 116.6(6) . . ?
C81 N8 Cu3 110.6(2) . . ?
C91 N9 Cu3 111.5(3) . . ?
C101 N10 Cu4 110.6(2) . . ?
C111 N11 Cu4 109.7(2) . . ?
C121 N12 Cu4 113.8(2) . . ?
C138 N13 C130 118.5(3) . . ?
C148 N14 C140 118.2(3) . . ?
C158 N15 C150 119.0(3) . . ?
C168 N16 C160 118.1(4) . . ?
C178 N17 C170 118.9(3) . . ?
C188 N18 C180 116.8(4) . . ?
C198 N19 C190 118.2(3) . . ?
C208 N20 C200 118.3(3) . . ?
N1 C11 C12 109.0(3) . . ?
N1 C11 C13 113.9(3) . . ?
C12 C11 C13 110.7(3) . . ?
O1 C12 C11 108.8(3) . . ?
C14 C13 C11 113.9(3) . . ?
N2 C21 C22 107.2(3) . . ?
N2 C21 C23 114.3(3) . . ?
C22 C21 C23 110.5(3) . . ?
O2 C22 C21 106.1(3) . . ?
C21 C23 C24 113.7(4) . . ?
N3 C31 C33 112.6(4) . . ?
C32 C31 N3 109.2(3) . . ?
C32 C31 C33 113.5(4) . . ?
O3 C32 C31 112.8(4) . . ?
C34 C33 C31 112.6(4) . . ?
N4 C41 C43 115.5(4) . . ?
C42 C41 N4 107.9(5) . . ?
C42 C41 C43 111.6(5) . . ?
O4 C42 C41 109.4(4) . . ?
C44 C43 C41 116.1(5) . . ?
N5 C51 C52 109.8(3) . . ?
N5 C51 C53 114.1(4) . . ?
C52 C51 C53 111.1(3) . . ?
O5 C52 C51 110.4(3) . . ?
C51 C53 C54 113.4(4) . . ?
N6 C61 C62 107.4(3) . . ?
C63 C61 N6 114.9(4) . . ?
C63 C61 C62 114.8(4) . . ?
O6 C62 C61 110.5(4) . . ?
C61 C63 C64 116.5(4) . . ?
O7 C72 C71 103.6(4) . . ?
O7 C72 C71A 116.6(7) . . ?
N8 C81 C82 109.5(3) . . ?
N8 C81 C83 114.5(4) . . ?
C82 C81 C83 111.1(3) . . ?
O8 C82 C81 109.1(3) . . ?
C84 C83 C81 113.7(4) . . ?
N9 C91 C92 107.6(4) . . ?
C93 C91 N9 121.5(5) . . ?
C93 C91 C92 120.8(5) . . ?
O9 C92 C91 110.9(4) . . ?
C91 C93 C94 125.9(8) . . ?
N10 C101 C102 108.9(3) . . ?
N10 C101 C103 113.7(3) . . ?
C102 C101 C103 111.0(3) . . ?
O10 C102 C101 110.4(3) . . ?
C104 C103 C101 115.1(3) . . ?
N11 C111 C112 107.6(3) . . ?
N11 C111 C113 114.5(3) . . ?
C113 C111 C112 112.5(3) . . ?
O11 C112 C111 106.7(3) . . ?
C111 C113 C114 114.5(4) . . ?
N12 C121 C123 113.2(3) . . ?
C122 C121 N12 108.6(3) . . ?
C122 C121 C123 113.6(4) . . ?
O12 C122 C121 113.2(4) . . ?
C124 C123 C121 112.2(4) . . ?
N13 C130 C131 118.8(4) . . ?
N13 C130 C135 123.5(4) . . ?
C135 C130 C131 117.7(4) . . ?
C132 C131 C130 120.9(4) . . ?
C131 C132 C133 120.7(4) . . ?
C134 C133 C132 120.5(5) . . ?
C133 C134 C135 120.0(5) . . ?
C130 C135 C134 120.3(4) . . ?
C130 C135 C136 116.5(4) . . ?
C134 C135 C136 123.1(5) . . ?
C137 C136 C135 119.5(4) . . ?
C136 C137 C138 119.6(5) . . ?
N13 C138 C137 122.5(4) . . ?
N13 C138 C139 118.5(4) . . ?
C137 C138 C139 118.9(4) . . ?
O13 C139 C138 117.8(4) . . ?
O131 C139 O13 125.6(4) . . ?
O131 C139 C138 116.6(4) . . ?
N14 C140 C141 118.8(3) . . ?
N14 C140 C145 121.7(4) . . ?
C141 C140 C145 119.5(4) . . ?
C142 C141 C140 120.2(4) . . ?
C141 C142 C143 120.6(5) . . ?
C144 C143 C142 120.9(4) . . ?
C143 C144 C145 120.7(4) . . ?
C144 C145 C140 118.1(4) . . ?
C146 C145 C140 117.6(4) . . ?
C146 C145 C144 124.3(4) . . ?
C147 C146 C145 120.0(4) . . ?
C146 C147 C148 118.7(4) . . ?
N14 C148 C147 123.7(4) . . ?
N14 C148 C149 117.4(3) . . ?
C147 C148 C149 118.8(4) . . ?
O14 C149 O141 126.9(4) . . ?
O14 C149 C148 117.9(4) . . ?
O141 C149 C148 115.2(3) . . ?
N15 C150 C151 119.5(3) . . ?
N15 C150 C155 121.5(4) . . ?
C151 C150 C155 119.1(4) . . ?
C152 C151 C150 120.5(4) . . ?
C151 C152 C153 120.4(4) . . ?
C154 C153 C152 120.8(4) . . ?
C153 C154 C155 121.3(4) . . ?
C154 C155 C150 117.9(4) . . ?
C156 C155 C150 117.4(4) . . ?
C156 C155 C154 124.6(4) . . ?
C157 C156 C155 120.1(4) . . ?
C156 C157 C158 119.0(4) . . ?
N15 C158 C157 122.8(4) . . ?
N15 C158 C159 118.0(3) . . ?
C157 C158 C159 119.1(4) . . ?
O15 C159 O151 125.3(4) . . ?
O15 C159 C158 118.1(4) . . ?
O151 C159 C158 116.6(3) . . ?
N16 C160 C161 118.3(4) . . ?
N16 C160 C165 122.1(4) . . ?
C161 C160 C165 119.5(4) . . ?
C162 C161 C160 118.9(5) . . ?
C161 C162 C163 121.4(5) . . ?
C164 C163 C162 120.1(5) . . ?
C163 C164 C165 121.5(5) . . ?
C164 C165 C160 118.5(4) . . ?
C166 C165 C160 117.4(4) . . ?
C166 C165 C164 124.1(5) . . ?
C167 C166 C165 120.0(4) . . ?
C166 C167 C168 118.9(4) . . ?
N16 C168 C167 123.5(4) . . ?
N16 C168 C169 118.5(4) . . ?
C167 C168 C169 118.0(4) . . ?
O16 C169 C168 118.4(3) . . ?
O161 C169 O16 124.7(4) . . ?
O161 C169 C168 116.9(3) . . ?
N17 C170 C171 119.6(3) . . ?
N17 C170 C175 122.3(4) . . ?
C171 C170 C175 118.2(4) . . ?
C172 C171 C170 121.6(4) . . ?
C171 C172 C173 120.3(4) . . ?
C174 C173 C172 119.9(4) . . ?
C173 C174 C175 121.7(4) . . ?
C174 C175 C170 118.3(4) . . ?
C176 C175 C170 116.9(4) . . ?
C176 C175 C174 124.8(4) . . ?
C177 C176 C175 120.5(3) . . ?
C176 C177 C178 119.3(4) . . ?
N17 C178 C177 122.1(4) . . ?
N17 C178 C179 117.9(3) . . ?
C177 C178 C179 119.9(4) . . ?
O17 C179 O171 125.8(4) . . ?
O17 C179 C178 118.5(3) . . ?
O171 C179 C178 115.7(3) . . ?
N18 C180 C181 116.2(5) . . ?
N18 C180 C185 122.8(4) . . ?
C185 C180 C181 120.9(5) . . ?
C182 C181 C180 116.4(7) . . ?
C183 C182 C181 121.6(7) . . ?
C184 C183 C182 121.0(7) . . ?
C183 C184 C185 121.8(7) . . ?
C184 C185 C180 118.2(6) . . ?
C186 C185 C180 117.7(4) . . ?
C186 C185 C184 124.1(6) . . ?
C187 C186 C185 118.9(5) . . ?
C186 C187 C188 121.1(4) . . ?
N18 C188 C187 122.6(4) . . ?
N18 C188 C189 118.3(4) . . ?
C187 C188 C189 119.0(4) . . ?
O18 C189 C188 117.9(4) . . ?
O181 C189 O18 126.4(4) . . ?
O181 C189 C188 115.7(4) . . ?
N19 C190 C191 118.1(3) . . ?
N19 C190 C195 122.7(4) . . ?
C195 C190 C191 119.1(4) . . ?
C192 C191 C190 120.1(4) . . ?
C191 C192 C193 121.2(4) . . ?
C194 C193 C192 119.3(5) . . ?
C193 C194 C195 121.6(4) . . ?
C190 C195 C196 117.1(4) . . ?
C194 C195 C190 118.7(4) . . ?
C194 C195 C196 124.1(4) . . ?
C197 C196 C195 120.0(4) . . ?
C196 C197 C198 119.1(4) . . ?
N19 C198 C197 122.8(4) . . ?
N19 C198 C199 118.2(3) . . ?
C197 C198 C199 119.0(3) . . ?
O19 C199 C198 117.8(3) . . ?
O191 C199 O19 125.7(4) . . ?
O191 C199 C198 116.5(3) . . ?
N20 C200 C201 119.1(3) . . ?
N20 C200 C205 122.0(4) . . ?
C201 C200 C205 118.9(3) . . ?
C202 C201 C200 120.8(4) . . ?
C201 C202 C203 120.2(4) . . ?
C204 C203 C202 120.8(4) . . ?
C203 C204 C205 120.9(4) . . ?
C204 C205 C200 118.3(4) . . ?
C206 C205 C200 117.4(3) . . ?
C206 C205 C204 124.2(4) . . ?
C207 C206 C205 120.0(3) . . ?
C206 C207 C208 118.6(4) . . ?
N20 C208 C207 123.6(3) . . ?
N20 C208 C209 117.1(3) . . ?
C207 C208 C209 119.1(3) . . ?
O20 C209 O201 125.6(4) . . ?
O20 C209 C208 118.3(4) . . ?
O201 C209 C208 116.1(3) . . ?
N7 C71 C73 114.3(5) . . ?
C72 C71 N7 102.6(5) . . ?
C72 C71 C73 110.1(5) . . ?
C74 C73 C71 115.1(5) . . ?
N7 C71A C72 107.5(9) . . ?
N7 C71A C73A 102.1(11) . . ?
C73A C71A C72 109.7(13) . . ?
C71A C73A C74A 108.8(13) . . ?
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 O1 2.355(3) . ?
Cu1 O2 2.005(3) . ?
Cu1 N1 2.009(3) . ?
Cu1 N2 1.998(3) . ?
Cu1 N3 2.019(3) . ?
Cu2 O4 1.997(3) . ?
Cu2 O5 2.381(3) . ?
Cu2 N4 2.010(3) . ?
Cu2 N5 1.991(3) . ?
Cu2 N6 2.004(3) . ?
Cu3 O7 2.015(3) . ?
Cu3 O8 2.389(3) . ?
Cu3 N7 2.004(3) . ?
Cu3 N8 2.011(3) . ?
Cu3 N9 2.019(3) . ?
Cu4 O10 2.331(3) . ?
Cu4 O11 1.995(3) . ?
Cu4 N10 1.997(3) . ?
Cu4 N11 2.000(3) . ?
Cu4 N12 2.020(3) . ?
O1 C12 1.435(4) . ?
O2 C22 1.434(4) . ?
O3 C32 1.422(5) . ?
O4 C42 1.424(5) . ?
O5 C52 1.459(5) . ?
O6 C62 1.407(5) . ?
O7 C72 1.419(5) . ?
O8 C82 1.425(4) . ?
O9 C92 1.422(5) . ?
O10 C102 1.443(4) . ?
O11 C112 1.430(4) . ?
O12 C122 1.448(5) . ?
O13 C139 1.255(4) . ?
O14 C149 1.245(4) . ?
O15 C159 1.240(4) . ?
O16 C169 1.263(4) . ?
O17 C179 1.240(4) . ?
O18 C189 1.253(5) . ?
O19 C199 1.257(4) . ?
O20 C209 1.238(4) . ?
O131 C139 1.249(5) . ?
O141 C149 1.254(5) . ?
O151 C159 1.267(4) . ?
O161 C169 1.254(4) . ?
O171 C179 1.261(4) . ?
O181 C189 1.238(5) . ?
O191 C199 1.252(4) . ?
O201 C209 1.257(4) . ?
N1 C11 1.489(4) . ?
N2 C21 1.476(5) . ?
N3 C31 1.492(5) . ?
N4 C41 1.477(6) . ?
N5 C51 1.466(5) . ?
N6 C61 1.487(5) . ?
N7 C71 1.527(7) . ?
N7 C71A 1.449(14) . ?
N8 C81 1.477(5) . ?
N9 C91 1.487(5) . ?
N10 C101 1.497(5) . ?
N11 C111 1.481(5) . ?
N12 C121 1.499(5) . ?
N13 C130 1.354(5) . ?
N13 C138 1.316(5) . ?
N14 C140 1.365(5) . ?
N14 C148 1.315(5) . ?
N15 C150 1.366(5) . ?
N15 C158 1.313(5) . ?
N16 C160 1.374(5) . ?
N16 C168 1.304(5) . ?
N17 C170 1.366(5) . ?
N17 C178 1.324(5) . ?
N18 C180 1.381(5) . ?
N18 C188 1.334(5) . ?
N19 C190 1.367(5) . ?
N19 C198 1.317(4) . ?
N20 C200 1.368(5) . ?
N20 C208 1.313(5) . ?
C11 C12 1.508(5) . ?
C11 C13 1.523(5) . ?
C13 C14 1.520(5) . ?
C21 C22 1.513(5) . ?
C21 C23 1.519(5) . ?
C23 C24 1.542(6) . ?
C31 C32 1.483(6) . ?
C31 C33 1.523(6) . ?
C33 C34 1.513(6) . ?
C41 C42 1.459(7) . ?
C41 C43 1.511(7) . ?
C43 C44 1.488(9) . ?
C51 C52 1.494(6) . ?
C51 C53 1.529(5) . ?
C53 C54 1.530(6) . ?
C61 C62 1.524(6) . ?
C61 C63 1.459(6) . ?
C63 C64 1.516(6) . ?
C72 C71 1.526(7) . ?
C72 C71A 1.505(14) . ?
C81 C82 1.500(6) . ?
C81 C83 1.519(5) . ?
C83 C84 1.513(6) . ?
C91 C92 1.509(6) . ?
C91 C93 1.342(8) . ?
C93 C94 1.447(8) . ?
C101 C102 1.500(5) . ?
C101 C103 1.535(5) . ?
C103 C104 1.516(6) . ?
C111 C112 1.501(5) . ?
C111 C113 1.495(5) . ?
C113 C114 1.514(6) . ?
C121 C122 1.476(6) . ?
C121 C123 1.529(6) . ?
C123 C124 1.498(6) . ?
C130 C131 1.411(6) . ?
C130 C135 1.409(6) . ?
C131 C132 1.367(6) . ?
C132 C133 1.393(6) . ?
C133 C134 1.355(7) . ?
C134 C135 1.412(6) . ?
C135 C136 1.425(7) . ?
C136 C137 1.358(7) . ?
C137 C138 1.419(6) . ?
C138 C139 1.525(6) . ?
C140 C141 1.403(6) . ?
C140 C145 1.434(5) . ?
C141 C142 1.368(6) . ?
C142 C143 1.401(6) . ?
C143 C144 1.353(6) . ?
C144 C145 1.418(6) . ?
C145 C146 1.395(6) . ?
C146 C147 1.362(6) . ?
C147 C148 1.414(5) . ?
C148 C149 1.531(5) . ?
C150 C151 1.414(5) . ?
C150 C155 1.430(5) . ?
C151 C152 1.358(6) . ?
C152 C153 1.403(6) . ?
C153 C154 1.347(6) . ?
C154 C155 1.416(6) . ?
C155 C156 1.404(6) . ?
C156 C157 1.357(6) . ?
C157 C158 1.420(5) . ?
C158 C159 1.518(5) . ?
C160 C161 1.418(6) . ?
C160 C165 1.420(6) . ?
C161 C162 1.371(6) . ?
C162 C163 1.398(7) . ?
C163 C164 1.347(7) . ?
C164 C165 1.404(6) . ?
C165 C166 1.401(6) . ?
C166 C167 1.360(6) . ?
C167 C168 1.417(5) . ?
C168 C169 1.518(5) . ?
C170 C171 1.414(5) . ?
C170 C175 1.427(5) . ?
C171 C172 1.359(6) . ?
C172 C173 1.405(5) . ?
C173 C174 1.356(6) . ?
C174 C175 1.416(6) . ?
C175 C176 1.402(5) . ?
C176 C177 1.359(6) . ?
C177 C178 1.422(5) . ?
C178 C179 1.516(5) . ?
C180 C181 1.428(7) . ?
C180 C185 1.419(7) . ?
C181 C182 1.413(8) . ?
C182 C183 1.397(10) . ?
C183 C184 1.320(9) . ?
C184 C185 1.414(7) . ?
C185 C186 1.403(7) . ?
C186 C187 1.347(6) . ?
C187 C188 1.407(5) . ?
C188 C189 1.525(6) . ?
C190 C191 1.417(5) . ?
C190 C195 1.406(5) . ?
C191 C192 1.356(6) . ?
C192 C193 1.404(6) . ?
C193 C194 1.358(6) . ?
C194 C195 1.405(6) . ?
C195 C196 1.410(6) . ?
C196 C197 1.356(6) . ?
C197 C198 1.416(5) . ?
C198 C199 1.524(5) . ?
C200 C201 1.409(5) . ?
C200 C205 1.427(5) . ?
C201 C202 1.357(6) . ?
C202 C203 1.416(6) . ?
C203 C204 1.340(6) . ?
C204 C205 1.423(5) . ?
C205 C206 1.407(5) . ?
C206 C207 1.363(5) . ?
C207 C208 1.419(5) . ?
C208 C209 1.527(5) . ?
C71 C73 1.532(7) . ?
C73 C74 1.520(8) . ?
C71A C73A 1.450(16) . ?
C73A C74A 1.537(16) . ?
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 H1 O13 0.863(9) 1.96(3) 2.685(4) 140(3) . yes
O2 H2 O151 0.868(9) 1.713(17) 2.508(4) 151(3) . yes
O3 H3 O14 0.82 1.97 2.760(4) 162.4 . yes
O4 H4 O141 0.870(9) 1.661(16) 2.490(4) 158(3) . yes
O5 H5 O16 0.874(9) 1.99(3) 2.723(4) 140(3) . yes
O6 H6 O15 0.82 1.94 2.742(4) 165.0 . yes
O7 H7 O171 0.871(9) 1.716(17) 2.518(4) 152(3) . yes
O8 H8 O18 0.877(9) 1.94(2) 2.729(4) 148(3) . yes
O9 H9 O17 0.82 1.96 2.757(4) 162.4 2_666 yes
O10 H10 O19 0.860(9) 2.00(3) 2.695(4) 138(3) . yes
O11 H11A O201 0.874(9) 1.686(13) 2.521(4) 159(2) . yes
O12 H12 O20 0.82 1.95 2.761(4) 169.7 2_477 yes
N1 H1A O151 0.89 2.31 3.063(4) 142.1 . yes
N1 H1B N16 0.89 2.28 3.091(5) 151.6 1_655 yes
N2 H2A O131 0.89 2.17 3.007(4) 155.7 . yes
N2 H2B O14 0.89 2.29 3.061(4) 144.7 . yes
N3 H3B O16 0.89 2.12 2.998(4) 170.0 1_655 yes
N4 H4A O15 0.89 2.28 3.051(4) 145.2 . yes
N4 H4B O161 0.89 2.21 3.019(5) 151.0 . yes
N6 H6B O161 0.89 2.16 2.986(4) 154.4 . yes
N7 H7B O181 0.89 2.18 3.014(5) 155.6 . yes
N9 H9A O18 0.89 2.15 3.035(5) 175.1 2_566 yes
N10 H10B N19 0.89 2.24 3.039(4) 149.7 2_577 yes
N11 H11B O191 0.89 2.17 2.996(4) 153.3 . yes
N11 H11C O20 0.89 2.20 2.967(4) 144.5 2_477 yes
N12 H12C O191 0.89 2.23 3.056(4) 154.4 . yes
N12 H12D O19 0.89 2.15 3.035(4) 169.8 2_577 yes
