#------------------------------------------------------------------------------
#$Date: 2019-11-26 04:44:16 +0200 (Tue, 26 Nov 2019) $
#$Revision: 242635 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/27/4132714.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_4132714
loop_
_publ_author_name
'Rowland, Casey A.'
'Lorzing, Gregory R.'
'Gosselin, Eric J.'
'Trump, Benjamin A.'
'Yap, Glenn P. A.'
'Brown, Craig M.'
'Bloch, Eric D.'
_publ_section_title
;
 Methane Storage in Paddlewheel-Based Porous Coordination Cages.
;
_journal_issue                   36
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11153
_journal_page_last               11157
_journal_paper_doi               10.1021/jacs.8b05780
_journal_volume                  140
_journal_year                    2018
_chemical_formula_sum            'C210 H178 Cr12 N26 O68'
_chemical_formula_weight         4777.77
_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
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                115.2210(10)
_cell_angle_beta                 116.9280(10)
_cell_angle_gamma                90.4380(10)
_cell_formula_units_Z            1
_cell_length_a                   21.4077(11)
_cell_length_b                   21.9786(11)
_cell_length_c                   22.0259(12)
_cell_measurement_reflns_used    9541
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.72
_cell_measurement_theta_min      2.19
_cell_volume                     8096.3(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            158280
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.837
_diffrn_reflns_theta_min         1.057
_exptl_absorpt_coefficient_mu    0.447
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7041
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX3 (Bruker, 2015)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.980
_exptl_crystal_description       block
_exptl_crystal_F_000             2452
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.443
_exptl_crystal_size_min          0.430
_refine_diff_density_max         3.471
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1435
_refine_ls_number_reflns         37989
_refine_ls_number_restraints     163
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0641
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1054P)²+7.3066P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1856
_refine_ls_wR_factor_ref         0.2112
_reflns_Friedel_coverage         0.000
_reflns_number_gt                24623
_reflns_number_total             37989
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b05780_si_003.cif
_cod_data_source_block           eric103_s_sq
_cod_database_code               4132714
_shelx_shelxl_version_number     2017/1
_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_min   0.791
_shelx_estimated_absorpt_t_max   0.831
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
Cr1 Cr 0.21545(2) 0.21215(2) 0.85473(3) 0.02985(11) Uani 1 1 d D .
Cr2 Cr 0.11677(2) 0.11846(2) 0.79250(3) 0.02982(11) Uani 1 1 d D .
Cr3 Cr 0.29454(2) 0.60695(2) 0.71641(3) 0.02886(11) Uani 1 1 d . .
Cr4 Cr 0.21874(2) 0.62623(2) 0.61151(3) 0.02845(11) Uani 1 1 d D .
Cr5 Cr 0.64089(3) 0.27605(2) 0.77059(3) 0.03011(11) Uani 1 1 d D .
Cr6 Cr 0.68118(2) 0.20374(2) 0.68887(3) 0.02855(11) Uani 1 1 d D .
O1 O 0.16690(11) 0.27153(11) 0.90995(13) 0.0373(5) Uani 1 1 d . .
O2 O 0.07058(11) 0.18280(10) 0.84737(13) 0.0376(5) Uani 1 1 d . .
O3 O 0.27239(11) 0.64516(10) 1.17890(12) 0.0342(5) Uani 1 1 d . .
O4 O 0.23329(11) 0.71419(10) 1.25643(11) 0.0318(4) Uani 1 1 d . .
O5 O 0.16309(11) 0.23691(10) 0.76862(12) 0.0343(5) Uani 1 1 d . .
O6 O 0.07161(11) 0.14446(10) 0.70761(12) 0.0343(5) Uani 1 1 d . .
O7 O 0.21375(11) 0.52712(11) 0.67577(12) 0.0329(4) Uani 1 1 d . .
O8 O 0.14190(11) 0.54705(11) 0.57776(12) 0.0344(5) Uani 1 1 d . .
O9 O 0.25769(11) 0.14857(10) 0.79340(12) 0.0324(5) Uani 1 1 d . .
O10 O 0.16666(10) 0.05831(10) 0.74016(12) 0.0323(4) Uani 1 1 d . .
O11 O 0.55810(11) 0.19385(10) 0.71997(12) 0.0337(5) Uani 1 1 d . .
O12 O 0.59743(11) 0.12466(10) 0.64250(12) 0.0325(5) Uani 1 1 d . .
O13 O 0.37223(11) 0.68487(11) 0.74856(12) 0.0359(5) Uani 1 1 d . .
O14 O 0.30012(11) 0.70431(10) 0.65010(12) 0.0314(4) Uani 1 1 d . .
O15 O 0.73722(11) 0.81647(11) 1.06291(12) 0.0357(5) Uani 1 1 d . .
O16 O 0.83289(11) 0.90312(11) 1.11874(12) 0.0355(5) Uani 1 1 d . .
O17 O 0.32874(11) 0.53818(11) 0.64845(12) 0.0349(5) Uani 1 1 d . .
O18 O 0.25570(11) 0.55683(11) 0.54953(12) 0.0340(5) Uani 1 1 d . .
O19 O 0.58160(11) 0.30244(10) 0.68746(12) 0.0342(5) Uani 1 1 d . .
O20 O 0.61915(11) 0.23144(11) 0.60927(12) 0.0339(5) Uani 1 1 d . .
O21 O 0.70249(12) 0.24524(11) 0.84882(13) 0.0382(5) Uani 1 1 d . .
O22 O 0.74078(12) 0.17632(11) 0.77050(12) 0.0353(5) Uani 1 1 d . .
O23 O 0.74524(11) 0.32597(10) 1.22193(11) 0.0319(4) Uani 1 1 d . .
O24 O 0.81649(11) 0.30700(10) 1.32129(11) 0.0315(4) Uani 1 1 d . .
O26 O 0.02311(13) 0.02463(13) 0.72797(16) 0.0522(6) Uani 1 1 d D U
O27 O 0.36849(15) 0.59002(15) 0.81735(16) 0.0553(6) Uani 1 1 d . U
O30 O 0.73101(12) 0.14185(12) 0.61921(13) 0.0400(5) Uani 1 1 d D .
O31 O -0.12745(19) 0.42529(18) 1.0790(2) 0.0848(11) Uani 1 1 d D .
O32 O -0.16010(14) 0.15681(13) 0.32957(14) 0.0530(6) Uani 1 1 d D U
O33 O 0.29367(17) -0.22978(12) 0.49823(16) 0.0605(8) Uani 1 1 d D .
O34 O 0.6355(3) 0.9650(4) 0.7298(4) 0.179(2) Uani 1 1 d D U
N1 N -0.01568(14) 0.43647(13) 1.04781(16) 0.0403(6) Uani 1 1 d D .
H1 H -0.056395 0.432900 1.048315 0.048 Uiso 1 1 calc R U
N2 N -0.04503(15) 0.26044(14) 0.46954(16) 0.0432(7) Uani 1 1 d D .
H2 H -0.085615 0.238490 0.424635 0.052 Uiso 1 1 calc R U
N3 N 0.33963(14) -0.08611(13) 0.57295(15) 0.0364(6) Uani 1 1 d D .
H3 H 0.327950 -0.131113 0.541775 0.044 Uiso 1 1 calc R U
N4 N 0.60443(16) 0.91372(18) 0.81274(18) 0.0555(8) Uani 1 1 d D .
H4 H 0.613270 0.940811 0.796010 0.067 Uiso 1 1 calc R U
N5 N 0.3892(2) 0.33043(18) 0.38886(18) 0.0652(10) Uani 1 1 d . .
H5 H 0.377688 0.314882 0.340190 0.078 Uiso 1 1 calc R U
N6 N 0.9012(2) 0.13172(19) 1.0662(2) 0.0627(10) Uani 1 1 d . .
H6 H 0.931006 0.104539 1.071180 0.075 Uiso 1 1 calc R U
N7 N -0.0326(3) -0.0876(2) 0.6635(3) 0.0929(14) Uani 1 1 d . .
N9 N 0.4373(3) 0.5237(3) 0.8616(3) 0.1034(12) Uani 1 1 d . U
N10 N 0.83766(19) 0.1146(2) 0.6378(2) 0.0703(11) Uani 1 1 d . .
N11 N -0.2258(2) 0.39605(18) 1.0834(2) 0.0613(9) Uani 1 1 d . .
N12 N -0.2631(2) 0.10913(18) 0.2131(2) 0.0664(9) Uani 1 1 d . U
N13 N 0.29080(18) -0.34071(15) 0.42599(17) 0.0469(7) Uani 1 1 d . .
N14 N 0.6523(4) 0.9520(5) 0.6313(7) 0.171(2) Uani 1 1 d . U
C1 C 0.10431(17) 0.24594(16) 0.89314(18) 0.0368(7) Uani 1 1 d . .
C2 C 0.07264(16) 0.40881(16) 1.01818(18) 0.0340(7) Uani 1 1 d . .
C3 C 0.10433(16) 0.36405(15) 0.98145(17) 0.0335(6) Uani 1 1 d . .
H3A H 0.150128 0.381033 0.990048 0.040 Uiso 1 1 calc R U
C4 C 0.06895(17) 0.29417(16) 0.93193(19) 0.0366(7) Uani 1 1 d . .
C5 C 0.00094(18) 0.26987(17) 0.9194(2) 0.0442(8) Uani 1 1 d . .
H5A H -0.023211 0.222114 0.884945 0.053 Uiso 1 1 calc R U
C6 C -0.03163(18) 0.31300(18) 0.9555(2) 0.0467(9) Uani 1 1 d . .
H6A H -0.077414 0.295730 0.946724 0.056 Uiso 1 1 calc R U
C7 C 0.00459(17) 0.38285(16) 1.00527(19) 0.0371(7) Uani 1 1 d . .
C8 C 0.09413(16) 0.48222(16) 1.07193(17) 0.0328(6) Uani 1 1 d . .
C9 C 0.15497(16) 0.53431(16) 1.10729(17) 0.0341(7) Uani 1 1 d . .
H9 H 0.192683 0.524747 1.095799 0.041 Uiso 1 1 calc R U
C10 C 0.16013(17) 0.60118(16) 1.16015(17) 0.0348(7) Uani 1 1 d . .
C11 C 0.10395(18) 0.61442(17) 1.17647(19) 0.0386(7) Uani 1 1 d . .
H11 H 0.108696 0.659907 1.213421 0.046 Uiso 1 1 calc R U
C12 C 0.04203(18) 0.56367(17) 1.1407(2) 0.0406(7) Uani 1 1 d . .
H12 H 0.003567 0.574073 1.150700 0.049 Uiso 1 1 calc R U
C13 C 0.03788(17) 0.49665(17) 1.08951(19) 0.0372(7) Uani 1 1 d . .
C14 C 0.22642(17) 0.65715(15) 1.20087(17) 0.0338(6) Uani 1 1 d . .
C15 C 0.10224(16) 0.19751(16) 0.71231(18) 0.0353(7) Uani 1 1 d . .
C16 C 0.05016(16) 0.28662(16) 0.58860(18) 0.0362(7) Uani 1 1 d . .
C17 C 0.08883(17) 0.27342(16) 0.65050(18) 0.0366(7) Uani 1 1 d . .
H17 H 0.133077 0.305023 0.694388 0.044 Uiso 1 1 calc R U
C18 C 0.06234(16) 0.21406(16) 0.64755(19) 0.0371(7) Uani 1 1 d . .
C19 C -0.00325(19) 0.16717(18) 0.5824(2) 0.0488(9) Uani 1 1 d . .
H19 H -0.020858 0.126873 0.581563 0.059 Uiso 1 1 calc R U
C20 C -0.04231(19) 0.17789(19) 0.5203(2) 0.0525(10) Uani 1 1 d . .
H20 H -0.086261 0.145652 0.476526 0.063 Uiso 1 1 calc R U
C21 C -0.01541(17) 0.23796(17) 0.52322(19) 0.0412(8) Uani 1 1 d . .
C22 C 0.05913(16) 0.34170(16) 0.57105(18) 0.0343(7) Uani 1 1 d . .
C23 C 0.11021(16) 0.40407(16) 0.61008(18) 0.0339(6) Uani 1 1 d . .
H23 H 0.151047 0.417914 0.659857 0.041 Uiso 1 1 calc R U
C24 C 0.10080(16) 0.44582(16) 0.57541(18) 0.0349(7) Uani 1 1 d . .
C25 C 0.03990(17) 0.42529(17) 0.50195(19) 0.0386(7) Uani 1 1 d . .
H25 H 0.034173 0.454683 0.479274 0.046 Uiso 1 1 calc R U
C26 C -0.01125(17) 0.36442(17) 0.46219(19) 0.0399(7) Uani 1 1 d . .
H26 H -0.052057 0.351246 0.412602 0.048 Uiso 1 1 calc R U
C27 C -0.00160(17) 0.32230(16) 0.49677(18) 0.0376(7) Uani 1 1 d . .
C28 C 0.15571(16) 0.51116(16) 0.61270(18) 0.0335(6) Uani 1 1 d . .
C29 C 0.22523(16) 0.08507(15) 0.74943(17) 0.0318(6) Uani 1 1 d . .
C30 C 0.34096(16) 0.01940(15) 0.65886(17) 0.0321(6) Uani 1 1 d . .
C31 C 0.31527(16) 0.06507(15) 0.70445(17) 0.0330(6) Uani 1 1 d . .
H31 H 0.337806 0.113391 0.734858 0.040 Uiso 1 1 calc R U
C32 C 0.25609(16) 0.03812(15) 0.70420(17) 0.0318(6) Uani 1 1 d . .
C33 C 0.22407(16) -0.03339(15) 0.66071(18) 0.0342(7) Uani 1 1 d . .
H33 H 0.183763 -0.050650 0.661473 0.041 Uiso 1 1 calc R U
C34 C 0.24945(17) -0.07952(16) 0.61674(19) 0.0371(7) Uani 1 1 d . .
H34 H 0.228332 -0.128062 0.588825 0.045 Uiso 1 1 calc R U
C35 C 0.30685(17) -0.05244(15) 0.61481(18) 0.0343(7) Uani 1 1 d . .
C36 C 0.39689(16) 0.02844(15) 0.64179(18) 0.0330(6) Uani 1 1 d . .
C37 C 0.44904(17) 0.08496(15) 0.66755(18) 0.0341(7) Uani 1 1 d . .
H37 H 0.452472 0.129831 0.704581 0.041 Uiso 1 1 calc R U
C38 C 0.49660(16) 0.07583(16) 0.63896(18) 0.0337(6) Uani 1 1 d . .
C39 C 0.49015(17) 0.00901(16) 0.58370(18) 0.0352(7) Uani 1 1 d . .
H39 H 0.521937 0.003321 0.563581 0.042 Uiso 1 1 calc R U
C40 C 0.43959(17) -0.04846(16) 0.55764(18) 0.0359(7) Uani 1 1 d . .
H40 H 0.436455 -0.093230 0.520661 0.043 Uiso 1 1 calc R U
C41 C 0.39322(17) -0.03849(15) 0.58753(17) 0.0339(6) Uani 1 1 d . .
C42 C 0.55403(17) 0.13516(16) 0.66878(18) 0.0344(7) Uani 1 1 d . .
C43 C 0.36066(16) 0.71654(16) 0.70831(17) 0.0339(6) Uani 1 1 d . .
C44 C 0.54587(18) 0.83348(18) 0.82099(18) 0.0408(8) Uani 1 1 d . .
C45 C 0.48770(18) 0.78407(18) 0.79803(19) 0.0416(8) Uani 1 1 d . .
H45 H 0.492690 0.760530 0.826880 0.050 Uiso 1 1 calc R U
C46 C 0.42237(17) 0.76961(17) 0.73255(18) 0.0371(7) Uani 1 1 d . .
C47 C 0.41549(18) 0.80553(17) 0.69075(18) 0.0393(7) Uani 1 1 d . .
H47 H 0.370046 0.796061 0.646618 0.047 Uiso 1 1 calc R U
C48 C 0.47344(19) 0.85430(18) 0.7125(2) 0.0437(8) Uani 1 1 d . .
H48 H 0.468366 0.877789 0.683602 0.052 Uiso 1 1 calc R U
C49 C 0.53925(19) 0.86795(19) 0.7779(2) 0.0443(8) Uani 1 1 d . .
C50 C 0.62024(18) 0.86022(18) 0.88544(19) 0.0423(8) Uani 1 1 d . .
C51 C 0.65813(18) 0.84670(18) 0.94618(19) 0.0422(8) Uani 1 1 d . .
H51 H 0.635558 0.812817 0.950810 0.051 Uiso 1 1 calc R U
C52 C 0.73021(17) 0.88344(17) 1.00095(18) 0.0397(7) Uani 1 1 d . .
C53 C 0.76205(19) 0.9341(2) 0.9940(2) 0.0501(9) Uani 1 1 d . .
H53 H 0.810476 0.960067 1.032644 0.060 Uiso 1 1 calc R U
C54 C 0.7257(2) 0.9478(2) 0.9330(2) 0.0556(10) Uani 1 1 d . .
H54 H 0.748706 0.981438 0.928414 0.067 Uiso 1 1 calc R U
C55 C 0.6535(2) 0.9104(2) 0.8778(2) 0.0501(9) Uani 1 1 d . .
C56 C 0.76998(17) 0.86704(17) 1.06536(18) 0.0375(7) Uani 1 1 d . .
C57 C 0.30054(16) 0.52589(16) 0.57825(18) 0.0342(6) Uani 1 1 d . .
C58 C 0.3916(2) 0.38990(18) 0.50427(19) 0.0433(8) Uani 1 1 d . .
C59 C 0.37201(18) 0.43809(17) 0.55380(18) 0.0375(7) Uani 1 1 d . .
H59 H 0.392820 0.447070 0.606044 0.045 Uiso 1 1 calc R U
C60 C 0.32198(18) 0.47306(17) 0.52675(18) 0.0384(7) Uani 1 1 d . .
C61 C 0.2905(2) 0.45906(19) 0.4488(2) 0.0493(9) Uani 1 1 d . .
H61 H 0.255739 0.482989 0.430921 0.059 Uiso 1 1 calc R U
C62 C 0.3088(3) 0.4116(2) 0.3980(2) 0.0619(12) Uani 1 1 d . .
H62 H 0.287194 0.402357 0.345587 0.074 Uiso 1 1 calc R U
C63 C 0.3602(2) 0.3778(2) 0.4266(2) 0.0544(10) Uani 1 1 d . .
C64 C 0.44219(19) 0.34640(18) 0.51245(19) 0.0420(8) Uani 1 1 d . .
C65 C 0.48872(18) 0.33441(16) 0.57272(18) 0.0372(7) Uani 1 1 d . .
H65 H 0.491088 0.357085 0.621587 0.045 Uiso 1 1 calc R U
C66 C 0.53175(17) 0.28891(16) 0.56074(18) 0.0362(7) Uani 1 1 d . .
C67 C 0.5285(2) 0.25540(18) 0.4883(2) 0.0431(8) Uani 1 1 d . .
H67 H 0.558889 0.224995 0.481300 0.052 Uiso 1 1 calc R U
C68 C 0.4824(2) 0.2659(2) 0.4278(2) 0.0563(10) Uani 1 1 d . .
H68 H 0.480041 0.242710 0.378953 0.068 Uiso 1 1 calc R U
C69 C 0.4388(2) 0.3116(2) 0.4396(2) 0.0510(9) Uani 1 1 d . .
C70 C 0.58085(16) 0.27371(15) 0.62392(18) 0.0336(6) Uani 1 1 d . .
C71 C 0.74010(17) 0.20246(16) 0.83343(18) 0.0351(7) Uani 1 1 d . .
C72 C 0.82199(19) 0.18836(18) 1.01599(19) 0.0408(7) Uani 1 1 d . .
C73 C 0.78144(18) 0.20779(16) 0.96029(17) 0.0364(7) Uani 1 1 d . .
H73 H 0.751919 0.238739 0.968817 0.044 Uiso 1 1 calc R U
C74 C 0.78400(18) 0.18222(17) 0.89270(18) 0.0383(7) Uani 1 1 d . .
C75 C 0.8283(2) 0.1358(2) 0.8804(2) 0.0481(9) Uani 1 1 d . .
H75 H 0.829924 0.118333 0.833688 0.058 Uiso 1 1 calc R U
C76 C 0.8689(2) 0.1156(2) 0.9345(2) 0.0570(10) Uani 1 1 d . .
H76 H 0.897774 0.084133 0.925341 0.068 Uiso 1 1 calc R U
C77 C 0.8665(2) 0.1425(2) 1.0033(2) 0.0495(9) Uani 1 1 d . .
C78 C 0.83183(19) 0.20580(18) 1.09094(19) 0.0411(8) Uani 1 1 d . .
C79 C 0.80273(18) 0.24712(17) 1.13445(18) 0.0380(7) Uani 1 1 d . .
H79 H 0.767874 0.269964 1.114230 0.046 Uiso 1 1 calc R U
C80 C 0.82493(18) 0.25460(17) 1.20719(19) 0.0374(7) Uani 1 1 d . .
C81 C 0.8767(2) 0.2210(2) 1.2366(2) 0.0489(9) Uani 1 1 d . .
H81 H 0.892600 0.227850 1.287433 0.059 Uiso 1 1 calc R U
C82 C 0.9052(3) 0.1785(2) 1.1945(2) 0.0628(12) Uani 1 1 d . .
H82 H 0.939606 0.155412 1.215038 0.075 Uiso 1 1 calc R U
C83 C 0.8820(2) 0.1703(2) 1.1204(2) 0.0519(9) Uani 1 1 d . .
C84 C 0.79330(17) 0.29873(16) 1.25324(17) 0.0332(6) Uani 1 1 d . .
C85 C 0.0256(2) -0.0350(2) 0.7019(3) 0.0664(10) Uani 1 1 d . U
H85 H 0.070571 -0.045327 0.708846 0.080 Uiso 1 1 calc R U
C86 C -0.0300(5) -0.1598(3) 0.6255(4) 0.126(3) Uani 1 1 d . .
H86A H -0.072393 -0.184490 0.573067 0.190 Uiso 1 1 calc R U
H86B H -0.029940 -0.181997 0.655756 0.190 Uiso 1 1 calc R U
H86C H 0.014122 -0.161327 0.622074 0.190 Uiso 1 1 calc R U
C87 C -0.1034(4) -0.0769(4) 0.6545(6) 0.153(4) Uani 1 1 d . .
H87A H -0.132860 -0.076671 0.605278 0.229 Uiso 1 1 calc R U
H87B H -0.096398 -0.032373 0.697696 0.229 Uiso 1 1 calc R U
H87C H -0.127970 -0.114572 0.654706 0.229 Uiso 1 1 calc R U
C91 C 0.3854(3) 0.5356(3) 0.8079(3) 0.0812(10) Uani 1 1 d . U
H91 H 0.358962 0.497404 0.756779 0.097 Uiso 1 1 calc R U
C92 C 0.4573(4) 0.4583(4) 0.8445(5) 0.137(2) Uani 1 1 d . U
H92A H 0.439782 0.431516 0.788651 0.206 Uiso 1 1 calc R U
H92B H 0.435732 0.431945 0.859618 0.206 Uiso 1 1 calc R U
H92C H 0.510132 0.466964 0.873536 0.206 Uiso 1 1 calc R U
C93 C 0.4784(4) 0.5802(4) 0.9419(4) 0.141(2) Uani 1 1 d . U
H93A H 0.529122 0.592581 0.956614 0.211 Uiso 1 1 calc R U
H93B H 0.475271 0.565142 0.976587 0.211 Uiso 1 1 calc R U
H93C H 0.458208 0.620776 0.946162 0.211 Uiso 1 1 calc R U
C94 C 0.7971(2) 0.1505(2) 0.6595(3) 0.0639(11) Uani 1 1 d . .
H94 H 0.820218 0.187242 0.711566 0.077 Uiso 1 1 calc R U
C95 C 0.9145(3) 0.1288(5) 0.6891(4) 0.157(4) Uani 1 1 d . .
H95A H 0.939952 0.124797 0.660650 0.236 Uiso 1 1 calc R U
H95B H 0.923991 0.095319 0.708639 0.236 Uiso 1 1 calc R U
H95C H 0.931761 0.175951 0.732955 0.236 Uiso 1 1 calc R U
C96 C 0.8058(4) 0.0562(4) 0.5597(4) 0.145(4) Uani 1 1 d . .
H96A H 0.821836 0.067381 0.529641 0.218 Uiso 1 1 calc R U
H96B H 0.752942 0.046805 0.534403 0.218 Uiso 1 1 calc R U
H96C H 0.821100 0.015141 0.562509 0.218 Uiso 1 1 calc R U
C97 C -0.1913(3) 0.3956(2) 1.0469(3) 0.0635(11) Uani 1 1 d . .
H97 H -0.217568 0.370538 0.991689 0.076 Uiso 1 1 calc R U
C98 C -0.3022(3) 0.3620(3) 1.0414(4) 0.0928(18) Uani 1 1 d . .
H98A H -0.330075 0.397089 1.046919 0.139 Uiso 1 1 calc R U
H98B H -0.309754 0.333275 1.062582 0.139 Uiso 1 1 calc R U
H98C H -0.318227 0.332518 0.986231 0.139 Uiso 1 1 calc R U
C99 C -0.1911(3) 0.4332(3) 1.1670(3) 0.0811(15) Uani 1 1 d . .
H99A H -0.216528 0.468414 1.182571 0.122 Uiso 1 1 calc R U
H99B H -0.140697 0.455891 1.189093 0.122 Uiso 1 1 calc R U
H99C H -0.192650 0.400632 1.186100 0.122 Uiso 1 1 calc R U
C100 C -0.2226(2) 0.15563(19) 0.2883(2) 0.0520(8) Uani 1 1 d . U
H100 H -0.243526 0.189737 0.311104 0.062 Uiso 1 1 calc R U
C101 C -0.3341(3) 0.1161(3) 0.1674(3) 0.122(2) Uani 1 1 d . U
H10A H -0.338249 0.114767 0.120630 0.183 Uiso 1 1 calc R U
H10B H -0.340916 0.160459 0.198255 0.183 Uiso 1 1 calc R U
H10C H -0.371194 0.077879 0.152316 0.183 Uiso 1 1 calc R U
C102 C -0.2364(3) 0.0545(2) 0.1742(3) 0.0762(13) Uani 1 1 d . U
H10D H -0.272594 0.010172 0.143842 0.114 Uiso 1 1 calc R U
H10E H -0.191488 0.051553 0.212945 0.114 Uiso 1 1 calc R U
H10F H -0.226908 0.064623 0.139528 0.114 Uiso 1 1 calc R U
C103 C 0.2822(2) -0.27833(18) 0.4362(2) 0.0445(8) Uani 1 1 d . .
H103 H 0.266105 -0.270415 0.392965 0.053 Uiso 1 1 calc R U
C104 C 0.2783(3) -0.3957(2) 0.3521(2) 0.0690(13) Uani 1 1 d . .
H10G H 0.242775 -0.436452 0.334686 0.104 Uiso 1 1 calc R U
H10H H 0.323883 -0.408266 0.358259 0.104 Uiso 1 1 calc R U
H10I H 0.259980 -0.379656 0.313415 0.104 Uiso 1 1 calc R U
C105 C 0.3162(4) -0.3562(2) 0.4893(3) 0.0834(17) Uani 1 1 d . .
H10J H 0.280672 -0.395157 0.475326 0.125 Uiso 1 1 calc R U
H10K H 0.322740 -0.315337 0.535828 0.125 Uiso 1 1 calc R U
H10L H 0.362498 -0.368613 0.499774 0.125 Uiso 1 1 calc R U
C112 C 0.6562(5) 0.9913(6) 0.7035(7) 0.168(2) Uani 1 1 d . U
H112 H 0.675963 1.040102 0.731494 0.201 Uiso 1 1 calc R U
C113 C 0.6824(5) 0.9899(5) 0.6145(7) 0.171(2) Uani 1 1 d . U
H11A H 0.675679 0.971435 0.563695 0.205 Uiso 1 1 calc R U
H11B H 0.710930 1.035748 0.653025 0.205 Uiso 1 1 calc R U
C114 C 0.6103(6) 0.8849(7) 0.5768(8) 0.219(3) Uani 1 1 d . U
H11C H 0.602608 0.865112 0.525568 0.263 Uiso 1 1 calc R U
H11D H 0.589087 0.858681 0.590664 0.263 Uiso 1 1 calc R U
O25 O 0.31459(13) 0.30080(12) 0.92130(15) 0.0514(6) Uani 1 1 d D .
O29 O 0.59672(16) 0.34180(15) 0.84588(16) 0.0679(8) Uani 1 1 d D .
O28 O 0.15158(13) 0.63869(14) 0.50609(14) 0.0477(6) Uani 1 1 d D .
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'
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'
Cr Cr 0.3209 0.6236 '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
O15 Cr1 O1 90.99(9) 2_667 .
O15 Cr1 O5 177.02(8) 2_667 .
O1 Cr1 O5 88.87(9) . .
O15 Cr1 O9 90.62(9) 2_667 .
O1 Cr1 O9 176.25(8) . .
O5 Cr1 O9 89.35(9) . .
O15 Cr1 O25 89.36(9) 2_667 .
O1 Cr1 O25 92.37(9) . .
O5 Cr1 O25 93.62(9) . .
O9 Cr1 O25 91.03(9) . .
O15 Cr1 Cr2 86.79(6) 2_667 .
O1 Cr1 Cr2 87.65(6) . .
O5 Cr1 Cr2 90.23(6) . .
O9 Cr1 Cr2 89.06(6) . .
O25 Cr1 Cr2 176.15(8) . .
O6 Cr2 O10 90.28(9) . .
O6 Cr2 O2 89.39(9) . .
O10 Cr2 O2 177.26(8) . .
O6 Cr2 O16 176.77(8) . 2_667
O10 Cr2 O16 89.66(9) . 2_667
O2 Cr2 O16 90.51(9) . 2_667
O6 Cr2 O26 92.59(9) . .
O10 Cr2 O26 89.41(9) . .
O2 Cr2 O26 93.32(9) . .
O16 Cr2 O26 90.65(9) 2_667 .
O6 Cr2 Cr1 86.67(6) . .
O10 Cr2 Cr1 87.79(6) . .
O2 Cr2 Cr1 89.47(6) . .
O16 Cr2 Cr1 90.10(6) 2_667 .
O26 Cr2 Cr1 177.10(7) . .
O13 Cr3 O7 175.69(9) . .
O13 Cr3 O23 91.73(9) . 2_667
O7 Cr3 O23 90.35(9) . 2_667
O13 Cr3 O17 89.72(9) . .
O7 Cr3 O17 87.99(9) . .
O23 Cr3 O17 176.51(8) 2_667 .
O13 Cr3 O27 91.74(10) . .
O7 Cr3 O27 91.95(9) . .
O23 Cr3 O27 92.44(9) 2_667 .
O17 Cr3 O27 90.69(9) . .
O13 Cr3 Cr4 87.29(6) . .
O7 Cr3 Cr4 89.02(6) . .
O23 Cr3 Cr4 87.58(6) 2_667 .
O17 Cr3 Cr4 89.32(6) . .
O27 Cr3 Cr4 179.03(8) . .
O8 Cr4 O18 88.39(9) . .
O8 Cr4 O14 176.61(8) . .
O18 Cr4 O14 90.94(9) . .
O8 Cr4 O24 89.92(9) . 2_667
O18 Cr4 O24 176.01(8) . 2_667
O14 Cr4 O24 90.54(8) . 2_667
O8 Cr4 O28 93.18(9) . .
O18 Cr4 O28 87.60(9) . .
O14 Cr4 O28 90.12(9) . .
O24 Cr4 O28 96.10(9) 2_667 .
O8 Cr4 Cr3 87.42(6) . .
O18 Cr4 Cr3 87.25(6) . .
O14 Cr4 Cr3 89.23(6) . .
O24 Cr4 Cr3 89.07(6) 2_667 .
O28 Cr4 Cr3 174.79(7) . .
O11 Cr5 O21 89.62(9) . .
O11 Cr5 O19 90.15(9) . .
O21 Cr5 O19 176.05(8) . .
O11 Cr5 O3 176.80(8) . 2_667
O21 Cr5 O3 88.31(9) . 2_667
O19 Cr5 O3 91.75(9) . 2_667
O11 Cr5 O29 89.51(10) . .
O21 Cr5 O29 92.78(10) . .
O19 Cr5 O29 91.16(10) . .
O3 Cr5 O29 93.03(10) 2_667 .
O11 Cr5 Cr6 87.70(6) . .
O21 Cr5 Cr6 87.80(6) . .
O19 Cr5 Cr6 88.25(6) . .
O3 Cr5 Cr6 89.78(6) 2_667 .
O29 Cr5 Cr6 177.15(8) . .
O20 Cr6 O12 89.54(9) . .
O20 Cr6 O22 177.73(8) . .
O12 Cr6 O22 89.27(9) . .
O20 Cr6 O4 93.12(9) . 2_667
O12 Cr6 O4 175.79(8) . 2_667
O22 Cr6 O4 87.96(9) . 2_667
O20 Cr6 O30 93.39(8) . .
O12 Cr6 O30 95.90(8) . .
O22 Cr6 O30 88.66(8) . .
O4 Cr6 O30 87.21(8) 2_667 .
O20 Cr6 Cr5 88.84(6) . .
O12 Cr6 Cr5 89.47(6) . .
O22 Cr6 Cr5 89.21(6) . .
O4 Cr6 Cr5 87.31(6) 2_667 .
O30 Cr6 Cr5 174.19(6) . .
C1 O1 Cr1 119.94(19) . .
C1 O2 Cr2 118.11(19) . .
C14 O3 Cr5 118.28(19) . 2_667
C14 O4 Cr6 120.25(19) . 2_667
C15 O5 Cr1 117.4(2) . .
C15 O6 Cr2 121.8(2) . .
C28 O7 Cr3 118.46(19) . .
C28 O8 Cr4 120.66(19) . .
C29 O9 Cr1 118.57(19) . .
C29 O10 Cr2 120.37(19) . .
C42 O11 Cr5 120.23(19) . .
C42 O12 Cr6 118.68(19) . .
C43 O13 Cr3 120.83(19) . .
C43 O14 Cr4 119.2(2) . .
C56 O15 Cr1 121.5(2) . 2_667
C56 O16 Cr2 117.7(2) . 2_667
C57 O17 Cr3 117.81(19) . .
C57 O18 Cr4 121.5(2) . .
C70 O19 Cr5 119.22(19) . .
C70 O20 Cr6 119.3(2) . .
C71 O21 Cr5 119.9(2) . .
C71 O22 Cr6 119.3(2) . .
C84 O23 Cr3 120.14(19) . 2_667
C84 O24 Cr4 118.65(19) . 2_667
C85 O26 Cr2 126.2(3) . .
C91 O27 Cr3 122.1(3) . .
C94 O30 Cr6 113.1(2) . .
C7 N1 C13 109.1(3) . .
C7 N1 H1 125.4 . .
C13 N1 H1 125.4 . .
C27 N2 C21 109.0(3) . .
C27 N2 H2 125.5 . .
C21 N2 H2 125.5 . .
C41 N3 C35 109.3(2) . .
C41 N3 H3 125.3 . .
C35 N3 H3 125.3 . .
C55 N4 C49 109.2(3) . .
C55 N4 H4 125.4 . .
C49 N4 H4 125.4 . .
C69 N5 C63 108.7(3) . .
C69 N5 H5 125.6 . .
C63 N5 H5 125.6 . .
C77 N6 C83 109.1(3) . .
C77 N6 H6 125.5 . .
C83 N6 H6 125.5 . .
C85 N7 C86 121.6(5) . .
C85 N7 C87 122.8(5) . .
C86 N7 C87 115.6(6) . .
C91 N9 C92 123.5(6) . .
C91 N9 C93 118.9(5) . .
C92 N9 C93 117.6(5) . .
C94 N10 C95 122.5(5) . .
C94 N10 C96 119.9(4) . .
C95 N10 C96 117.6(5) . .
C97 N11 C99 122.0(4) . .
C97 N11 C98 121.5(4) . .
C99 N11 C98 116.4(4) . .
C100 N12 C102 121.9(4) . .
C100 N12 C101 119.5(4) . .
C102 N12 C101 118.4(4) . .
C103 N13 C105 121.0(3) . .
C103 N13 C104 122.0(3) . .
C105 N13 C104 116.9(3) . .
C113 N14 C114 121.9(13) . .
C113 N14 C112 112.2(10) . .
C114 N14 C112 124.8(10) . .
O2 C1 O1 124.6(3) . .
O2 C1 C4 118.1(3) . .
O1 C1 C4 117.3(3) . .
C3 C2 C7 119.6(3) . .
C3 C2 C8 133.8(3) . .
C7 C2 C8 106.6(3) . .
C2 C3 C4 119.7(3) . .
C2 C3 H3A 120.1 . .
C4 C3 H3A 120.1 . .
C3 C4 C5 119.5(3) . .
C3 C4 C1 119.2(3) . .
C5 C4 C1 121.3(3) . .
C6 C5 C4 122.1(3) . .
C6 C5 H5A 119.0 . .
C4 C5 H5A 119.0 . .
C5 C6 C7 117.9(3) . .
C5 C6 H6A 121.1 . .
C7 C6 H6A 121.1 . .
N1 C7 C6 129.7(3) . .
N1 C7 C2 109.1(3) . .
C6 C7 C2 121.2(3) . .
C9 C8 C13 120.4(3) . .
C9 C8 C2 133.5(3) . .
C13 C8 C2 106.1(3) . .
C8 C9 C10 119.0(3) . .
C8 C9 H9 120.5 . .
C10 C9 H9 120.5 . .
C9 C10 C11 119.8(3) . .
C9 C10 C14 119.6(3) . .
C11 C10 C14 120.5(3) . .
C12 C11 C10 122.3(3) . .
C12 C11 H11 118.8 . .
C10 C11 H11 118.8 . .
C11 C12 C13 117.7(3) . .
C11 C12 H12 121.1 . .
C13 C12 H12 121.1 . .
N1 C13 C12 130.2(3) . .
N1 C13 C8 109.0(3) . .
C12 C13 C8 120.8(3) . .
O3 C14 O4 124.2(3) . .
O3 C14 C10 118.5(3) . .
O4 C14 C10 117.3(3) . .
O5 C15 O6 123.8(3) . .
O5 C15 C18 118.8(3) . .
O6 C15 C18 117.4(3) . .
C17 C16 C21 119.0(3) . .
C17 C16 C22 135.7(3) . .
C21 C16 C22 105.3(3) . .
C18 C17 C16 119.6(3) . .
C18 C17 H17 120.2 . .
C16 C17 H17 120.2 . .
C17 C18 C19 120.2(3) . .
C17 C18 C15 121.4(3) . .
C19 C18 C15 118.4(3) . .
C20 C19 C18 122.0(3) . .
C20 C19 H19 119.0 . .
C18 C19 H19 119.0 . .
C19 C20 C21 117.8(3) . .
C19 C20 H20 121.1 . .
C21 C20 H20 121.1 . .
N2 C21 C20 128.6(3) . .
N2 C21 C16 110.0(3) . .
C20 C21 C16 121.4(3) . .
C23 C22 C27 119.3(3) . .
C23 C22 C16 134.8(3) . .
C27 C22 C16 106.0(3) . .
C24 C23 C22 119.2(3) . .
C24 C23 H23 120.4 . .
C22 C23 H23 120.4 . .
C23 C24 C25 120.1(3) . .
C23 C24 C28 121.4(3) . .
C25 C24 C28 118.4(3) . .
C26 C25 C24 122.1(3) . .
C26 C25 H25 119.0 . .
C24 C25 H25 119.0 . .
C25 C26 C27 117.8(3) . .
C25 C26 H26 121.1 . .
C27 C26 H26 121.1 . .
N2 C27 C26 128.7(3) . .
N2 C27 C22 109.8(3) . .
C26 C27 C22 121.5(3) . .
O7 C28 O8 123.9(3) . .
O7 C28 C24 118.9(3) . .
O8 C28 C24 117.2(3) . .
O9 C29 O10 123.9(3) . .
O9 C29 C32 118.7(3) . .
O10 C29 C32 117.3(3) . .
C31 C30 C35 119.5(3) . .
C31 C30 C36 134.0(3) . .
C35 C30 C36 106.4(3) . .
C32 C31 C30 118.6(3) . .
C32 C31 H31 120.7 . .
C30 C31 H31 120.7 . .
C31 C32 C33 120.5(3) . .
C31 C32 C29 120.4(3) . .
C33 C32 C29 119.0(3) . .
C34 C33 C32 121.9(3) . .
C34 C33 H33 119.1 . .
C32 C33 H33 119.1 . .
C33 C34 C35 117.6(3) . .
C33 C34 H34 121.2 . .
C35 C34 H34 121.2 . .
N3 C35 C34 129.3(3) . .
N3 C35 C30 108.9(3) . .
C34 C35 C30 121.8(3) . .
C37 C36 C41 119.5(3) . .
C37 C36 C30 134.1(3) . .
C41 C36 C30 106.4(3) . .
C36 C37 C38 119.8(3) . .
C36 C37 H37 120.1 . .
C38 C37 H37 120.1 . .
C37 C38 C39 119.1(3) . .
C37 C38 C42 119.9(3) . .
C39 C38 C42 121.0(3) . .
C40 C39 C38 122.6(3) . .
C40 C39 H39 118.7 . .
C38 C39 H39 118.7 . .
C39 C40 C41 117.5(3) . .
C39 C40 H40 121.3 . .
C41 C40 H40 121.3 . .
N3 C41 C40 129.5(3) . .
N3 C41 C36 109.0(3) . .
C40 C41 C36 121.5(3) . .
O11 C42 O12 123.8(3) . .
O11 C42 C38 118.0(3) . .
O12 C42 C38 118.2(3) . .
O14 C43 O13 123.3(3) . .
O14 C43 C46 119.4(3) . .
O13 C43 C46 117.4(3) . .
C45 C44 C49 120.9(3) . .
C45 C44 C50 132.7(3) . .
C49 C44 C50 106.4(3) . .
C46 C45 C44 119.1(3) . .
C46 C45 H45 120.5 . .
C44 C45 H45 120.5 . .
C45 C46 C47 119.9(3) . .
C45 C46 C43 118.6(3) . .
C47 C46 C43 121.5(3) . .
C48 C47 C46 121.6(3) . .
C48 C47 H47 119.2 . .
C46 C47 H47 119.2 . .
C47 C48 C49 118.2(3) . .
C47 C48 H48 120.9 . .
C49 C48 H48 120.9 . .
N4 C49 C48 130.5(3) . .
N4 C49 C44 109.1(3) . .
C48 C49 C44 120.4(3) . .
C51 C50 C55 120.9(3) . .
C51 C50 C44 133.3(3) . .
C55 C50 C44 105.9(3) . .
C50 C51 C52 119.2(3) . .
C50 C51 H51 120.4 . .
C52 C51 H51 120.4 . .
C51 C52 C53 119.5(3) . .
C51 C52 C56 117.9(3) . .
C53 C52 C56 122.6(3) . .
C54 C53 C52 122.4(3) . .
C54 C53 H53 118.8 . .
C52 C53 H53 118.8 . .
C53 C54 C55 117.8(3) . .
C53 C54 H54 121.1 . .
C55 C54 H54 121.1 . .
N4 C55 C54 130.5(3) . .
N4 C55 C50 109.3(3) . .
C54 C55 C50 120.2(3) . .
O16 C56 O15 123.7(3) . .
O16 C56 C52 119.1(3) . .
O15 C56 C52 117.1(3) . .
O18 C57 O17 124.0(3) . .
O18 C57 C60 117.5(3) . .
O17 C57 C60 118.5(3) . .
C59 C58 C63 119.1(3) . .
C59 C58 C64 134.9(3) . .
C63 C58 C64 106.0(3) . .
C60 C59 C58 119.7(3) . .
C60 C59 H59 120.1 . .
C58 C59 H59 120.1 . .
C59 C60 C61 120.1(3) . .
C59 C60 C57 121.4(3) . .
C61 C60 C57 118.6(3) . .
C62 C61 C60 121.8(3) . .
C62 C61 H61 119.1 . .
C60 C61 H61 119.1 . .
C61 C62 C63 117.3(3) . .
C61 C62 H62 121.4 . .
C63 C62 H62 121.4 . .
N5 C63 C62 128.5(3) . .
N5 C63 C58 109.5(3) . .
C62 C63 C58 122.0(3) . .
C65 C64 C69 119.6(3) . .
C65 C64 C58 134.3(3) . .
C69 C64 C58 106.0(3) . .
C66 C65 C64 119.2(3) . .
C66 C65 H65 120.4 . .
C64 C65 H65 120.4 . .
C65 C66 C67 120.5(3) . .
C65 C66 C70 120.3(3) . .
C67 C66 C70 119.2(3) . .
C68 C67 C66 121.2(3) . .
C68 C67 H67 119.4 . .
C66 C67 H67 119.4 . .
C67 C68 C69 118.4(3) . .
C67 C68 H68 120.8 . .
C69 C68 H68 120.8 . .
N5 C69 C68 129.2(3) . .
N5 C69 C64 109.8(3) . .
C68 C69 C64 121.0(3) . .
O19 C70 O20 124.2(3) . .
O19 C70 C66 118.5(3) . .
O20 C70 C66 117.3(3) . .
O22 C71 O21 123.7(3) . .
O22 C71 C74 118.9(3) . .
O21 C71 C74 117.4(3) . .
C73 C72 C77 119.8(3) . .
C73 C72 C78 133.7(3) . .
C77 C72 C78 106.5(3) . .
C74 C73 C72 120.0(3) . .
C74 C73 H73 120.0 . .
C72 C73 H73 120.0 . .
C73 C74 C75 119.6(3) . .
C73 C74 C71 119.7(3) . .
C75 C74 C71 120.7(3) . .
C76 C75 C74 121.6(3) . .
C76 C75 H75 119.2 . .
C74 C75 H75 119.2 . .
C75 C76 C77 118.4(3) . .
C75 C76 H76 120.8 . .
C77 C76 H76 120.8 . .
N6 C77 C76 130.4(3) . .
N6 C77 C72 109.0(3) . .
C76 C77 C72 120.6(3) . .
C79 C78 C83 119.9(3) . .
C79 C78 C72 133.6(3) . .
C83 C78 C72 106.5(3) . .
C80 C79 C78 119.4(3) . .
C80 C79 H79 120.3 . .
C78 C79 H79 120.3 . .
C79 C80 C81 119.8(3) . .
C79 C80 C84 119.1(3) . .
C81 C80 C84 121.1(3) . .
C82 C81 C80 122.3(3) . .
C82 C81 H81 118.8 . .
C80 C81 H81 118.8 . .
C81 C82 C83 117.8(3) . .
C81 C82 H82 121.1 . .
C83 C82 H82 121.1 . .
N6 C83 C82 130.3(3) . .
N6 C83 C78 108.9(3) . .
C82 C83 C78 120.7(3) . .
O23 C84 O24 124.4(3) . .
O23 C84 C80 117.6(3) . .
O24 C84 C80 118.0(3) . .
O26 C85 N7 122.6(4) . .
O26 C85 H85 118.7 . .
N7 C85 H85 118.7 . .
N7 C86 H86A 109.5 . .
N7 C86 H86B 109.5 . .
H86A C86 H86B 109.5 . .
N7 C86 H86C 109.5 . .
H86A C86 H86C 109.5 . .
H86B C86 H86C 109.5 . .
N7 C87 H87A 109.5 . .
N7 C87 H87B 109.5 . .
H87A C87 H87B 109.5 . .
N7 C87 H87C 109.5 . .
H87A C87 H87C 109.5 . .
H87B C87 H87C 109.5 . .
O27 C91 N9 126.9(5) . .
O27 C91 H91 116.6 . .
N9 C91 H91 116.6 . .
N9 C92 H92A 109.5 . .
N9 C92 H92B 109.5 . .
H92A C92 H92B 109.5 . .
N9 C92 H92C 109.5 . .
H92A C92 H92C 109.5 . .
H92B C92 H92C 109.5 . .
N9 C93 H93A 109.5 . .
N9 C93 H93B 109.5 . .
H93A C93 H93B 109.5 . .
N9 C93 H93C 109.5 . .
H93A C93 H93C 109.5 . .
H93B C93 H93C 109.5 . .
O30 C94 N10 126.6(4) . .
O30 C94 H94 116.7 . .
N10 C94 H94 116.7 . .
N10 C95 H95A 109.5 . .
N10 C95 H95B 109.5 . .
H95A C95 H95B 109.5 . .
N10 C95 H95C 109.5 . .
H95A C95 H95C 109.5 . .
H95B C95 H95C 109.5 . .
N10 C96 H96A 109.5 . .
N10 C96 H96B 109.5 . .
H96A C96 H96B 109.5 . .
N10 C96 H96C 109.5 . .
H96A C96 H96C 109.5 . .
H96B C96 H96C 109.5 . .
O31 C97 N11 124.6(5) . .
O31 C97 H97 117.7 . .
N11 C97 H97 117.7 . .
N11 C98 H98A 109.5 . .
N11 C98 H98B 109.5 . .
H98A C98 H98B 109.5 . .
N11 C98 H98C 109.5 . .
H98A C98 H98C 109.5 . .
H98B C98 H98C 109.5 . .
N11 C99 H99A 109.5 . .
N11 C99 H99B 109.5 . .
H99A C99 H99B 109.5 . .
N11 C99 H99C 109.5 . .
H99A C99 H99C 109.5 . .
H99B C99 H99C 109.5 . .
O32 C100 N12 123.8(4) . .
O32 C100 H100 118.1 . .
N12 C100 H100 118.1 . .
N12 C101 H10A 109.5 . .
N12 C101 H10B 109.5 . .
H10A C101 H10B 109.5 . .
N12 C101 H10C 109.5 . .
H10A C101 H10C 109.5 . .
H10B C101 H10C 109.5 . .
N12 C102 H10D 109.5 . .
N12 C102 H10E 109.5 . .
H10D C102 H10E 109.5 . .
N12 C102 H10F 109.5 . .
H10D C102 H10F 109.5 . .
H10E C102 H10F 109.5 . .
O33 C103 N13 124.2(3) . .
O33 C103 H103 117.9 . .
N13 C103 H103 117.9 . .
N13 C104 H10G 109.5 . .
N13 C104 H10H 109.5 . .
H10G C104 H10H 109.5 . .
N13 C104 H10I 109.5 . .
H10G C104 H10I 109.5 . .
H10H C104 H10I 109.5 . .
N13 C105 H10J 109.5 . .
N13 C105 H10K 109.5 . .
H10J C105 H10K 109.5 . .
N13 C105 H10L 109.5 . .
H10J C105 H10L 109.5 . .
H10K C105 H10L 109.5 . .
O34 C112 N14 121.4(11) . .
O34 C112 H112 119.3 . .
N14 C112 H112 119.3 . .
N14 C113 H11A 120.0 . .
N14 C113 H11B 120.0 . .
H11A C113 H11B 120.0 . .
N14 C114 H11C 120.0 . .
N14 C114 H11D 120.0 . .
H11C C114 H11D 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cr1 O15 2.008(2) 2_667
Cr1 O1 2.019(2) .
Cr1 O5 2.028(2) .
Cr1 O9 2.028(2) .
Cr1 O25 2.266(2) .
Cr1 Cr2 2.3425(6) .
Cr2 O6 2.010(2) .
Cr2 O10 2.014(2) .
Cr2 O2 2.021(2) .
Cr2 O16 2.024(2) 2_667
Cr2 O26 2.270(2) .
Cr3 O13 2.014(2) .
Cr3 O7 2.021(2) .
Cr3 O23 2.026(2) 2_667
Cr3 O17 2.035(2) .
Cr3 O27 2.261(2) .
Cr3 Cr4 2.3665(6) .
Cr4 O8 2.008(2) .
Cr4 O18 2.010(2) .
Cr4 O14 2.018(2) .
Cr4 O24 2.022(2) 2_667
Cr4 O28 2.249(2) .
Cr5 O11 2.023(2) .
Cr5 O21 2.029(2) .
Cr5 O19 2.028(2) .
Cr5 O3 2.030(2) 2_667
Cr5 O29 2.265(2) .
Cr5 Cr6 2.3450(6) .
Cr6 O20 2.005(2) .
Cr6 O12 2.015(2) .
Cr6 O22 2.020(2) .
Cr6 O4 2.039(2) 2_667
Cr6 O30 2.251(2) .
O1 C1 1.269(4) .
O2 C1 1.264(4) .
O3 C14 1.264(4) .
O4 C14 1.272(3) .
O5 C15 1.261(4) .
O6 C15 1.274(4) .
O7 C28 1.269(4) .
O8 C28 1.271(4) .
O9 C29 1.262(3) .
O10 C29 1.270(3) .
O11 C42 1.270(3) .
O12 C42 1.276(3) .
O13 C43 1.289(4) .
O14 C43 1.262(4) .
O15 C56 1.278(4) .
O16 C56 1.257(4) .
O17 C57 1.274(4) .
O18 C57 1.269(4) .
O19 C70 1.259(4) .
O20 C70 1.279(4) .
O21 C71 1.278(4) .
O22 C71 1.261(4) .
O23 C84 1.269(4) .
O24 C84 1.272(3) .
O26 C85 1.199(5) .
O27 C91 1.211(5) .
O30 C94 1.241(5) .
O31 C97 1.230(5) .
O32 C100 1.223(5) .
O33 C103 1.230(4) .
O34 C112 1.174(8) .
N1 C7 1.375(4) .
N1 C13 1.377(4) .
N1 H1 0.8800 .
N2 C27 1.361(4) .
N2 C21 1.367(4) .
N2 H2 0.8800 .
N3 C41 1.370(4) .
N3 C35 1.379(4) .
N3 H3 0.8800 .
N4 C55 1.375(5) .
N4 C49 1.378(4) .
N4 H4 0.8800 .
N5 C69 1.370(5) .
N5 C63 1.379(5) .
N5 H5 0.8800 .
N6 C77 1.370(5) .
N6 C83 1.379(5) .
N6 H6 0.8800 .
N7 C85 1.339(6) .
N7 C86 1.461(7) .
N7 C87 1.471(8) .
N9 C91 1.334(6) .
N9 C92 1.446(8) .
N9 C93 1.465(8) .
N10 C94 1.293(5) .
N10 C95 1.446(6) .
N10 C96 1.453(7) .
N11 C97 1.313(5) .
N11 C99 1.442(6) .
N11 C98 1.453(6) .
N12 C100 1.336(5) .
N12 C102 1.443(5) .
N12 C101 1.448(6) .
N13 C103 1.320(4) .
N13 C105 1.441(5) .
N13 C104 1.452(4) .
N14 C113 1.310(9) .
N14 C114 1.385(13) .
N14 C112 1.412(13) .
C1 C4 1.501(4) .
C2 C3 1.382(4) .
C2 C7 1.415(4) .
C2 C8 1.444(4) .
C3 C4 1.389(4) .
C3 H3A 0.9500 .
C4 C5 1.407(4) .
C5 C6 1.373(5) .
C5 H5A 0.9500 .
C6 C7 1.392(5) .
C6 H6A 0.9500 .
C8 C9 1.383(4) .
C8 C13 1.423(4) .
C9 C10 1.397(4) .
C9 H9 0.9500 .
C10 C11 1.403(4) .
C10 C14 1.487(4) .
C11 C12 1.380(5) .
C11 H11 0.9500 .
C12 C13 1.393(4) .
C12 H12 0.9500 .
C15 C18 1.496(5) .
C16 C17 1.395(5) .
C16 C21 1.422(4) .
C16 C22 1.454(4) .
C17 C18 1.382(4) .
C17 H17 0.9500 .
C18 C19 1.409(4) .
C19 C20 1.367(5) .
C19 H19 0.9500 .
C20 C21 1.400(5) .
C20 H20 0.9500 .
C22 C23 1.391(4) .
C22 C27 1.421(4) .
C23 C24 1.388(4) .
C23 H23 0.9500 .
C24 C25 1.407(4) .
C24 C28 1.488(4) .
C25 C26 1.366(5) .
C25 H25 0.9500 .
C26 C27 1.393(5) .
C26 H26 0.9500 .
C29 C32 1.491(4) .
C30 C31 1.403(4) .
C30 C35 1.415(4) .
C30 C36 1.443(4) .
C31 C32 1.391(4) .
C31 H31 0.9500 .
C32 C33 1.401(4) .
C33 C34 1.382(4) .
C33 H33 0.9500 .
C34 C35 1.387(4) .
C34 H34 0.9500 .
C36 C37 1.384(4) .
C36 C41 1.419(4) .
C37 C38 1.396(4) .
C37 H37 0.9500 .
C38 C39 1.407(4) .
C38 C42 1.469(4) .
C39 C40 1.376(4) .
C39 H39 0.9500 .
C40 C41 1.393(4) .
C40 H40 0.9500 .
C43 C46 1.482(4) .
C44 C45 1.388(5) .
C44 C49 1.410(5) .
C44 C50 1.457(4) .
C45 C46 1.383(4) .
C45 H45 0.9500 .
C46 C47 1.411(5) .
C47 C48 1.386(5) .
C47 H47 0.9500 .
C48 C49 1.391(5) .
C48 H48 0.9500 .
C50 C51 1.377(5) .
C50 C55 1.416(5) .
C51 C52 1.397(4) .
C51 H51 0.9500 .
C52 C53 1.400(5) .
C52 C56 1.488(5) .
C53 C54 1.379(5) .
C53 H53 0.9500 .
C54 C55 1.403(5) .
C54 H54 0.9500 .
C57 C60 1.484(4) .
C58 C59 1.387(4) .
C58 C63 1.420(5) .
C58 C64 1.451(5) .
C59 C60 1.385(4) .
C59 H59 0.9500 .
C60 C61 1.412(5) .
C61 C62 1.379(5) .
C61 H61 0.9500 .
C62 C63 1.395(5) .
C62 H62 0.9500 .
C64 C65 1.389(5) .
C64 C69 1.418(5) .
C65 C66 1.388(4) .
C65 H65 0.9500 .
C66 C67 1.412(4) .
C66 C70 1.493(4) .
C67 C68 1.370(5) .
C67 H67 0.9500 .
C68 C69 1.399(5) .
C68 H68 0.9500 .
C71 C74 1.475(5) .
C72 C73 1.389(5) .
C72 C77 1.420(5) .
C72 C78 1.436(4) .
C73 C74 1.377(4) .
C73 H73 0.9500 .
C74 C75 1.424(5) .
C75 C76 1.374(5) .
C75 H75 0.9500 .
C76 C77 1.400(5) .
C76 H76 0.9500 .
C78 C79 1.393(4) .
C78 C83 1.413(5) .
C79 C80 1.380(4) .
C79 H79 0.9500 .
C80 C81 1.401(5) .
C80 C84 1.491(4) .
C81 C82 1.375(5) .
C81 H81 0.9500 .
C82 C83 1.397(5) .
C82 H82 0.9500 .
C85 H85 0.9500 .
C86 H86A 0.9800 .
C86 H86B 0.9800 .
C86 H86C 0.9800 .
C87 H87A 0.9800 .
C87 H87B 0.9800 .
C87 H87C 0.9800 .
C91 H91 0.9500 .
C92 H92A 0.9800 .
C92 H92B 0.9800 .
C92 H92C 0.9800 .
C93 H93A 0.9800 .
C93 H93B 0.9800 .
C93 H93C 0.9800 .
C94 H94 0.9500 .
C95 H95A 0.9800 .
C95 H95B 0.9800 .
C95 H95C 0.9800 .
C96 H96A 0.9800 .
C96 H96B 0.9800 .
C96 H96C 0.9800 .
C97 H97 0.9500 .
C98 H98A 0.9800 .
C98 H98B 0.9800 .
C98 H98C 0.9800 .
C99 H99A 0.9800 .
C99 H99B 0.9800 .
C99 H99C 0.9800 .
C100 H100 0.9500 .
C101 H10A 0.9800 .
C101 H10B 0.9800 .
C101 H10C 0.9800 .
C102 H10D 0.9800 .
C102 H10E 0.9800 .
C102 H10F 0.9800 .
C103 H103 0.9500 .
C104 H10G 0.9800 .
C104 H10H 0.9800 .
C104 H10I 0.9800 .
C105 H10J 0.9800 .
C105 H10K 0.9800 .
C105 H10L 0.9800 .
C112 H112 0.9500 .
C113 H11A 0.9500 .
C113 H11B 0.9500 .
C114 H11C 0.9500 .
C114 H11D 0.9500 .
